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

• ChemBase编号: 786653
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c1(c2c(n(n1)CCC)CCC(C2)NCc1cc2cc([nH]c2cc1)C)C(=O)O
• Canonical SMILES: CCCn1nc(c2c1CCC(C2)NCc1ccc2c(c1)cc([nH]2)C)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-3-8-25-19-7-5-16(11-17(19)20(24-25)21(26)27)22-12-14-4-6-18-15(10-14)9-13(2)23-18/h4,6,9-10,16,22-23H,3,5,7-8,11-12H2,1-2H3,(H,26,27)
• InChIKey: WBQWBLMKCXZYHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.044586
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.0292506
• LogD (pH = 7.4): 1.0291455
• Log P: 1.0300756
• 摩尔折射率: 117.5823 cm^3
• 极化性: 41.32216 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: 3.03
• LOG S: -4.46
• 极化表面积: 82.94 Å^2
• 可自由旋转的化学键: 6