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

• ChemBase编号: 593116
• 分子式: C16H25N7O
• 平均质量: 331.416
• 单一同位素质量: 331.21205846
• SMILES: c1([nH]nc(c1)CC(C)C)C(=O)NCCc1n2c(nn1)CCNCC2
• Canonical SMILES: CC(Cc1n[nH]c(c1)C(=O)NCCc1nnc2n1CCNCC2)C
• InChI: InChI=1S/C16H25N7O/c1-11(2)9-12-10-13(20-19-12)16(24)18-6-4-15-22-21-14-3-5-17-7-8-23(14)15/h10-11,17H,3-9H2,1-2H3,(H,18,24)(H,19,20)
• InChIKey: DLBSLEHVJYRRPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.842292
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3222172
• LogD (pH = 7.4): -1.8453449
• Log P: -0.6298538
• 摩尔折射率: 93.9781 cm^3
• 极化性: 34.513817 Å^3
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.47
• LOG S: -2.52
• 极化表面积: 100.52 Å^2
• 可自由旋转的化学键: 6