N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide

Update Time: 2025-04-25 17:03:18

	Common Name	N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide	English Name	N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide
	CAS NO.	N/A	Molecular Weight	391.5
	Density	N/A	Boiling Point	N/A
	Molecular Formula	C₂₂H₂₅N₅O₂	Melting Point	N/A
	MSDS	N/A	Flash Point	N/A
	Symbol	N/A	Signal Word	N/A

Properties

English Name	N-[(2,5-dimethylpyrazol-3-yl)methyl]-N-[(3S)-2-oxoazepan-3-yl]quinoline-4-carboxamide

Molecular Formula	C22H25N5O2
Molecular Weight	391.5
Exact Mass	391.20082506
LogP	2.10
Standard SMILES	Cc1cc(CN(C(=O)c2ccnc3ccccc23)C2CCCCNC2=O)n(C)n1
Canonical SMILES	CC1=NN(C(=C1)CN(C2CCCCNC2=O)C(=O)C3=CC=NC4=CC=CC=C34)C
Isomeric SMILES	CC1=NN(C(=C1)CN([C@H]2CCCCNC2=O)C(=O)C3=CC=NC4=CC=CC=C34)C
Standard InChI Identifier	InChI=1S/C22H25N5O2/c1-15-13-16(26(2)25-15)14-27(20-9-5-6-11-24-21(20)28)22(29)18-10-12-23-19-8-4-3-7-17(18)19/h3-4,7-8,10,12-13,20H,5-6,9,11,14H2,1-2H3,(H,24,28)/t20-/m0/s1
Standard InChI Key	BPBHVSWEBLEGTB-FQEVSTJZSA-N
Compound Complexity	600.00
computational chemistry	Hydrogen Bond Acceptor Count：4 Hydrogen Bond Donor Count：1 Rotatable Bond Count：4 Heavy Atom Count：29 Total Chiral Atom Count：1 Defined Chiral Atom Count：1 Undefined Chiral Atom Count：0 Total Chiral Bond Count：0 Defined Chiral Bond Count：0 Undefined Chiral Bond Count：0 Isotope Atom Count：0 Covalent Unit Count：1 Tautomer Count：-1 Monoisotopic Mass：391.20082506