3-ethyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 363947
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: c1([nH]c2c(c1CC)cccc2)C(=O)N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CCc1c([nH]c2c1cccc2)C(=O)N(Cc1cccc(c1)n1cccn1)C
• InChI: InChI=1S/C22H22N4O/c1-3-18-19-10-4-5-11-20(19)24-21(18)22(27)25(2)15-16-8-6-9-17(14-16)26-13-7-12-23-26/h4-14,24H,3,15H2,1-2H3
• InChIKey: FVILEBNPJLPWTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 3-ethyl-N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• 别名: 3-ethyl-N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.402049
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.0582256
• LogD (pH = 7.4): 4.058282
• Log P: 4.058283
• 摩尔折射率: 108.5103 cm^3
• 极化性: 42.382626 Å^3
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.66
• LOG S: -4.08
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 5