2-{2-methyl-3-[({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}acetamide

• ChemBase编号: 341214
• 分子式: C23H25N5O
• 平均质量: 387.4775
• 单一同位素质量: 387.20591045
• SMILES: n1(c(c(c2c1cccc2)CNCc1cn(nc1)c1c(C)cccc1)C)CC(=O)N
• Canonical SMILES: NC(=O)Cn1c(C)c(c2c1cccc2)CNCc1cnn(c1)c1ccccc1C
• InChI: InChI=1S/C23H25N5O/c1-16-7-3-5-9-21(16)28-14-18(12-26-28)11-25-13-20-17(2)27(15-23(24)29)22-10-6-4-8-19(20)22/h3-10,12,14,25H,11,13,15H2,1-2H3,(H2,24,29)
• InChIKey: COGRBKQDDGXZJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-methyl-3-[({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}acetamide
• IUPAC传统名: 2-{2-methyl-3-[({[1-(2-methylphenyl)pyrazol-4-yl]methyl}amino)methyl]indol-1-yl}acetamide
• 别名: 2-{2-methyl-3-[({[1-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}amino)methyl]-1H-indol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 16.029032
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.11530653
• LogD (pH = 7.4): 1.7077957
• Log P: 3.0483477
• 摩尔折射率: 116.3612 cm^3
• 极化性: 45.879692 Å^3
• 极化表面积: 77.87 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: 3
• 质子供体: 2
• Log P: 2.77
• LOG S: -4.39
• 极化表面积: 77.87 Å^2
• 可自由旋转的化学键: 7