N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-(1H-pyrazol-1-yl)propanamide

• ChemBase编号: 592075
• 分子式: C20H26N4O
• 平均质量: 338.44664
• 单一同位素质量: 338.21066147
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)C(Cn1nccc1)C)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)C(Cn1cccn1)C)C
• InChI: InChI=1S/C20H26N4O/c1-5-18-15(4)17-10-13(2)9-16(19(17)23-18)11-21-20(25)14(3)12-24-8-6-7-22-24/h6-10,14,23H,5,11-12H2,1-4H3,(H,21,25)
• InChIKey: JEKPAYCLFCLMAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-(1H-pyrazol-1-yl)propanamide
• IUPAC传统名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-(pyrazol-1-yl)propanamide
• 别名: N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]-2-methyl-3-(1H-pyrazol-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.729681
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.647849
• LogD (pH = 7.4): 3.6479816
• Log P: 3.6479833
• 摩尔折射率: 112.494 cm^3
• 极化性: 39.495144 Å^3
• 极化表面积: 62.71 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: 2
• 质子供体: 2
• Log P: 3.18
• LOG S: -4.38
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 6