5-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexanecarbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 538502
• 分子式: C20H30N4O4
• 平均质量: 390.4766
• 单一同位素质量: 390.22670546
• SMILES: c1(nn2c(c1)CN(C(=O)[C@@H]1[C@H](C(=O)NC(C)(C)C)CCCC1)CCC2)C(=O)O
• Canonical SMILES: O=C([C@@H]1CCCC[C@@H]1C(=O)N1CCCn2c(C1)cc(n2)C(=O)O)NC(C)(C)C
• InChI: InChI=1S/C20H30N4O4/c1-20(2,3)21-17(25)14-7-4-5-8-15(14)18(26)23-9-6-10-24-13(12-23)11-16(22-24)19(27)28/h11,14-15H,4-10,12H2,1-3H3,(H,21,25)(H,27,28)/t14-,15+/m1/s1
• InChIKey: UOTSXILGFKURBY-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexanecarbonyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(1S,2R)-2-(tert-butylcarbamoyl)cyclohexanecarbonyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-({(1S*,2R*)-2-[(tert-butylamino)carbonyl]cyclohexyl}carbonyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1654434
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0824379
• LogD (pH = 7.4): -2.2232873
• Log P: 1.2282059
• 摩尔折射率: 115.4 cm^3
• 极化性: 39.965607 Å^3
• 极化表面积: 104.53 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: 5
• 质子供体: 2
• Log P: 1.32
• LOG S: -3.17
• 极化表面积: 104.53 Å^2
• 可自由旋转的化学键: 4