N-[1-(2-methylpropyl)-1H-pyrazol-5-yl]-3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carboxamide

• ChemBase编号: 746023
• 分子式: C20H25N7O
• 平均质量: 379.4588
• 单一同位素质量: 379.21205846
• SMILES: n12c(nnc1CCN(C(=O)Nc1n(ncc1)CC(C)C)CC2)c1ccccc1
• Canonical SMILES: CC(Cn1nccc1NC(=O)N1CCn2c(CC1)nnc2c1ccccc1)C
• InChI: InChI=1S/C20H25N7O/c1-15(2)14-27-17(8-10-21-27)22-20(28)25-11-9-18-23-24-19(26(18)13-12-25)16-6-4-3-5-7-16/h3-8,10,15H,9,11-14H2,1-2H3,(H,22,28)
• InChIKey: QFBLJJHEBNPJLN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.231871
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.118658
• LogD (pH = 7.4): 2.1188657
• Log P: 2.118869
• 摩尔折射率: 131.1313 cm^3
• 极化性: 41.033916 Å^3
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 80.87 Å^2
• 可自由旋转的化学键: 4