5-[2-(methylamino)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 321529
• 分子式: C16H18N4O3
• 平均质量: 314.33912
• 单一同位素质量: 314.13789046
• SMILES: c1(nn2c(c1)CN(C(=O)c1c(NC)cccc1)CCC2)C(=O)O
• Canonical SMILES: CNc1ccccc1C(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C16H18N4O3/c1-17-13-6-3-2-5-12(13)15(21)19-7-4-8-20-11(10-19)9-14(18-20)16(22)23/h2-3,5-6,9,17H,4,7-8,10H2,1H3,(H,22,23)
• InChIKey: UHOFPTWHNQZSQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(methylamino)benzoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[2-(methylamino)benzoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[2-(methylamino)benzoyl]-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: 3.3016143
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.9106993
• LogD (pH = 7.4): -2.052852
• Log P: 0.98703116
• 摩尔折射率: 98.2977 cm^3
• 极化性: 31.572302 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.3
• LOG S: -2.6
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 3