5-(2-acetylbenzoyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

• ChemBase编号: 610090
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(C(=O)C)cccc1)CCC2)C(=O)NC1CC1
• Canonical SMILES: O=C(c1nn2c(c1)CN(CCC2)C(=O)c1ccccc1C(=O)C)NC1CC1
• InChI: InChI=1S/C20H22N4O3/c1-13(25)16-5-2-3-6-17(16)20(27)23-9-4-10-24-15(12-23)11-18(22-24)19(26)21-14-7-8-14/h2-3,5-6,11,14H,4,7-10,12H2,1H3,(H,21,26)
• InChIKey: YNOQRSXFRVLBIP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-acetylbenzoyl)-N-cyclopropyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• IUPAC传统名: 5-(2-acetylbenzoyl)-N-cyclopropyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide
• 别名: 5-(2-acetylbenzoyl)-N-cyclopropyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.147816
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7153851
• LogD (pH = 7.4): 0.715386
• Log P: 0.7153861
• 摩尔折射率: 112.4368 cm^3
• 极化性: 37.609257 Å^3
• 极化表面积: 84.3 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: 0.46
• LOG S: -2.26
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 4