N-benzyl-5-{[2-(1H-indol-3-yl)ethyl]amino}-N,1-dimethyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

• ChemBase编号: 532959
• 分子式: C27H31N5O
• 平均质量: 441.56794
• 单一同位素质量: 441.25286064
• SMILES: c1(c2c(n(n1)C)CCC(C2)NCCc1c[nH]c2c1cccc2)C(=O)N(Cc1ccccc1)C
• Canonical SMILES: O=C(c1nn(c2c1CC(NCCc1c[nH]c3c1cccc3)CC2)C)N(Cc1ccccc1)C
• InChI: InChI=1S/C27H31N5O/c1-31(18-19-8-4-3-5-9-19)27(33)26-23-16-21(12-13-25(23)32(2)30-26)28-15-14-20-17-29-24-11-7-6-10-22(20)24/h3-11,17,21,28-29H,12-16,18H2,1-2H3
• InChIKey: PLVXSNVFINFMOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.167572
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8570878
• LogD (pH = 7.4): 1.5511999
• Log P: 4.076646
• 摩尔折射率: 144.1432 cm^3
• 极化性: 51.45546 Å^3
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.77
• LOG S: -6.12
• 极化表面积: 65.95 Å^2
• 可自由旋转的化学键: 7