5-[(3E)-pent-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid

• ChemBase编号: 343031
• 分子式: C13H17N3O3
• 平均质量: 263.29238
• 单一同位素质量: 263.12699142
• SMILES: c1(nn2c(c1)CN(C(=O)C/C=C/C)CCC2)C(=O)O
• Canonical SMILES: C/C=C/CC(=O)N1CCCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C13H17N3O3/c1-2-3-5-12(17)15-6-4-7-16-10(9-15)8-11(14-16)13(18)19/h2-3,8H,4-7,9H2,1H3,(H,18,19)/b3-2+
• InChIKey: GPMIXHXEQMDHNZ-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3E)-pent-3-enoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• IUPAC传统名: 5-[(3E)-pent-3-enoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carboxylic acid
• 别名: 5-[(3E)-pent-3-enoyl]-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: 3.1651952
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.661625
• LogD (pH = 7.4): -2.8024755
• Log P: 0.64901763
• 摩尔折射率: 82.3789 cm^3
• 极化性: 26.342161 Å^3
• 极化表面积: 75.43 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: 1
• Log P: 0.11
• LOG S: -2.53
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 3