N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide

• ChemBase编号: 712073
• 分子式: C22H22N4O
• 平均质量: 358.43628
• 单一同位素质量: 358.17936134
• SMILES: n1(c(c(cn1)C(NC(=O)c1cc2[nH]ccc2cc1)C)C)c1c(C)cccc1
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1ccc2c(c1)[nH]cc2
• InChI: InChI=1S/C22H22N4O/c1-14-6-4-5-7-21(14)26-16(3)19(13-24-26)15(2)25-22(27)18-9-8-17-10-11-23-20(17)12-18/h4-13,15,23H,1-3H3,(H,25,27)
• InChIKey: MSQPDKMVYMCKCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide
• IUPAC传统名: N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide
• 别名: N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.711919
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.0860796
• LogD (pH = 7.4): 4.086172
• Log P: 4.0861735
• 摩尔折射率: 108.7036 cm^3
• 极化性: 42.295902 Å^3
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.09
• LOG S: -6.31
• 极化表面积: 62.71 Å^2
• 可自由旋转的化学键: 4