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

• ChemBase编号: 823113
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1(c2c(n(n1)CC)CCC(C2)NCc1c(n2ncnc2)cccc1)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)NCc1ccccc1n1cncn1)C(=O)O
• InChI: InChI=1S/C19H22N6O2/c1-2-24-17-8-7-14(9-15(17)18(23-24)19(26)27)21-10-13-5-3-4-6-16(13)25-12-20-11-22-25/h3-6,11-12,14,21H,2,7-10H2,1H3,(H,26,27)
• InChIKey: UMWNJUYSBJUZPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0747845
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.3923955
• LogD (pH = 7.4): -0.39245814
• Log P: -0.39150393
• 摩尔折射率: 114.3579 cm^3
• 极化性: 38.72094 Å^3
• 极化表面积: 97.86 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: 6
• 质子供体: 2
• Log P: 1.22
• LOG S: -2.91
• 极化表面积: 97.86 Å^2
• 可自由旋转的化学键: 6