5-methyl-3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-1H-indole-2-carboxylic acid

• ChemBase编号: 784914
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(c([nH]c2c1cc(cc2)C)C(=O)O)CN(Cc1cn(nc1)C)CC(C)C
• Canonical SMILES: CC(CN(Cc1c([nH]c2c1cc(C)cc2)C(=O)O)Cc1cnn(c1)C)C
• InChI: InChI=1S/C20H26N4O2/c1-13(2)9-24(11-15-8-21-23(4)10-15)12-17-16-7-14(3)5-6-18(16)22-19(17)20(25)26/h5-8,10,13,22H,9,11-12H2,1-4H3,(H,25,26)
• InChIKey: UAILMYOBQGHJHY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-({[(1-methyl-1H-pyrazol-4-yl)methyl](2-methylpropyl)amino}methyl)-1H-indole-2-carboxylic acid
• IUPAC传统名: 5-methyl-3-{[(2-methylpropyl)[(1-methylpyrazol-4-yl)methyl]amino]methyl}-1H-indole-2-carboxylic acid
• 别名: 3-({isobutyl[(1-methyl-1H-pyrazol-4-yl)methyl]amino}methyl)-5-methyl-1H-indole-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.26356
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.76855546
• LogD (pH = 7.4): 0.7650446
• Log P: 0.7698264
• 摩尔折射率: 115.1223 cm^3
• 极化性: 40.3667 Å^3
• 极化表面积: 74.15 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: 3.5
• LOG S: -4.78
• 极化表面积: 74.15 Å^2
• 可自由旋转的化学键: 7