N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazolo[1,5-a]pyridine-2-carboxamide

• ChemBase ID: 518321
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1nn2c(c1)cccc2)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cc2n(n1)cccc2)C
• InChI: InChI=1S/C19H25N7O/c1-13(2)11-15(18-23-22-17-6-7-20-8-10-25(17)18)21-19(27)16-12-14-5-3-4-9-26(14)24-16/h3-5,9,12-13,15,20H,6-8,10-11H2,1-2H3,(H,21,27)
• InChIKey: DHHNYDDWZVYWAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazolo[1,5-a]pyridine-2-carboxamide
• IUPAC Traditional name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazolo[1,5-a]pyridine-2-carboxamide
• Synonyms: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]pyrazolo[1,5-a]pyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.188673
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.603483
• LogD (pH = 7.4): -0.11833168
• Log P: 1.4256212
• Molar Refractivity: 115.0612 cm^3
• Polarizability: 39.535915 Å^3
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.14
• LOG S: -2.85
• Polar Surface Area: 89.14 Å^2
• Rotatable Bonds: 5