5-{[(2-methylpropyl)carbamoyl]carbonyl}-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 462281
• 分子式: C20H25N5O3
• 平均质量: 383.4442
• 单一同位素质量: 383.19573969
• SMILES: c1(nn2c(c1)CN(C(=O)C(=O)NCC(C)C)CCC2)C(=O)Nc1ccccc1
• Canonical SMILES: CC(CNC(=O)C(=O)N1CCCn2c(C1)cc(n2)C(=O)Nc1ccccc1)C
• InChI: InChI=1S/C20H25N5O3/c1-14(2)12-21-19(27)20(28)24-9-6-10-25-16(13-24)11-17(23-25)18(26)22-15-7-4-3-5-8-15/h3-5,7-8,11,14H,6,9-10,12-13H2,1-2H3,(H,21,27)(H,22,26)
• InChIKey: IGJQJPYNFNCKOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[(2-methylpropyl)carbamoyl]carbonyl}-N-phenyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-{[(2-methylpropyl)carbamoyl]carbonyl}-N-phenyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-[(isobutylamino)(oxo)acetyl]-N-phenyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.357757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4761983
• LogD (pH = 7.4): 1.4761944
• Log P: 1.4761988
• 摩尔折射率: 117.9687 cm^3
• 极化性: 39.88816 Å^3
• 极化表面积: 96.33 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: 4
• 质子供体: 2
• Log P: 1.78
• LOG S: -3.52
• 极化表面积: 96.33 Å^2
• 可自由旋转的化学键: 5