5-[(1H-indol-4-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

• ChemBase编号: 442647
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(n(n1)CC(C)C)CCC(C2)NCc1c2c([nH]cc2)ccc1)C(=O)O
• Canonical SMILES: CC(Cn1nc(c2c1CCC(C2)NCc1cccc2c1cc[nH]2)C(=O)O)C
• InChI: InChI=1S/C21H26N4O2/c1-13(2)12-25-19-7-6-15(10-17(19)20(24-25)21(26)27)23-11-14-4-3-5-18-16(14)8-9-22-18/h3-5,8-9,13,15,22-23H,6-7,10-12H2,1-2H3,(H,26,27)
• InChIKey: ZKEFLARSXCDGKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(1H-indol-4-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid
• IUPAC传统名: 5-[(1H-indol-4-ylmethyl)amino]-1-(2-methylpropyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
• 别名: 5-[(1H-indol-4-ylmethyl)amino]-1-isobutyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0448759
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.1946583
• LogD (pH = 7.4): 1.1950691
• Log P: 1.1955544
• 摩尔折射率: 116.9042 cm^3
• 极化性: 41.40326 Å^3
• 极化表面积: 82.94 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: 4
• 质子供体: 3
• Log P: 2.92
• LOG S: -4.37
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6