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

• ChemBase编号: 597741
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: c12c(nn(c1CCC(C2)N(CCn1ccc2c1cccc2)C)CC)C(=O)O
• Canonical SMILES: CCn1nc(c2c1CCC(C2)N(CCn1ccc2c1cccc2)C)C(=O)O
• InChI: InChI=1S/C21H26N4O2/c1-3-25-19-9-8-16(14-17(19)20(22-25)21(26)27)23(2)12-13-24-11-10-15-6-4-5-7-18(15)24/h4-7,10-11,16H,3,8-9,12-14H2,1-2H3,(H,26,27)
• InChIKey: HSVVGCIOSIQIBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.9837685
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.73195076
• LogD (pH = 7.4): 0.7318991
• Log P: 0.7326692
• 摩尔折射率: 117.5764 cm^3
• 极化性: 41.325096 Å^3
• 极化表面积: 63.29 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: 1
• Log P: 3.32
• LOG S: -4.71
• 极化表面积: 63.29 Å^2
• 可自由旋转的化学键: 6