N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-indole-6-carboxamide

• ChemBase编号: 379689
• 分子式: C21H20N4O2
• 平均质量: 360.4091
• 单一同位素质量: 360.1586259
• SMILES: n1(ncc(c1)CNC(=O)c1cc2n(ccc2cc1)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)c1ccc2c(c1)n(C)cc2
• InChI: InChI=1S/C21H20N4O2/c1-24-9-8-16-6-7-17(10-20(16)24)21(26)22-12-15-13-23-25(14-15)18-4-3-5-19(11-18)27-2/h3-11,13-14H,12H2,1-2H3,(H,22,26)
• InChIKey: KOGJKFQRMIEMPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-indole-6-carboxamide
• IUPAC传统名: N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-1-methylindole-6-carboxamide
• 别名: N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-1-methyl-1H-indole-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.840449
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.022589
• LogD (pH = 7.4): 3.0226202
• Log P: 3.0226207
• 摩尔折射率: 105.4538 cm^3
• 极化性: 41.17358 Å^3
• 极化表面积: 61.08 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: 3
• 质子供体: 1
• Log P: 2.78
• LOG S: -4.2
• 极化表面积: 61.08 Å^2
• 可自由旋转的化学键: 5