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

• ChemBase编号: 377497
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1cnn(c1)C)C
• InChI: InChI=1S/C16H25N7O/c1-11(2)8-13(19-16(24)12-9-18-22(3)10-12)15-21-20-14-4-5-17-6-7-23(14)15/h9-11,13,17H,4-8H2,1-3H3,(H,19,24)
• InChIKey: LIPZYMDSXRTKNK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-methyl-N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)pyrazole-4-carboxamide
• 别名: 1-methyl-N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.37592
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.091423
• LogD (pH = 7.4): -1.6062591
• Log P: -0.06230634
• 摩尔折射率: 104.4167 cm^3
• 极化性: 34.51102 Å^3
• 极化表面积: 89.66 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: 0.05
• LOG S: -2.97
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5