1-ethyl-5-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 711338
• 分子式: C18H21N7O2
• 平均质量: 367.40504
• 单一同位素质量: 367.17567295
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1n(nnn1)c1ccccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1nnnn1c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H21N7O2/c1-2-24-15-9-8-12(10-14(15)17(21-24)18(26)27)19-11-16-20-22-23-25(16)13-6-4-3-5-7-13/h3-7,12,19H,2,8-11H2,1H3,(H,26,27)
• InChIKey: OUEJSRKNYHTNPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-{[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 1-ethyl-5-{[(1-phenyl-1,2,3,4-tetrazol-5-yl)methyl]amino}-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 1-ethyl-5-{[(1-phenyl-1H-tetrazol-5-yl)methyl]amino}-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0549395
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.6801482
• LogD (pH = 7.4): -0.8081572
• Log P: -0.6815675
• 摩尔折射率: 113.084 cm^3
• 极化性: 37.87855 Å^3
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 2
• Log P: 1.53
• LOG S: -3.19
• 极化表面积: 110.75 Å^2
• 可自由旋转的化学键: 6