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编号: 518321
• 分子式: C19H25N7O
• 平均质量: 367.4481
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 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传统名: 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
• 别名: 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

理论计算性质

JChem

• Acid pKa: 14.188673
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.603483
• LogD (pH = 7.4): -0.11833168
• Log P: 1.4256212
• 摩尔折射率: 115.0612 cm^3
• 极化性: 39.535915 Å^3
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.14
• LOG S: -2.85
• 极化表面积: 89.14 Å^2
• 可自由旋转的化学键: 5