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

• ChemBase编号: 459671
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(c(n(nc1)c1ncccc1)C)C(NC(=O)c1[nH]c2c(c1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)NC(c1cnn(c1C)c1ccccn1)C
• InChI: InChI=1S/C20H18FN5O/c1-12(16-11-23-26(13(16)2)19-5-3-4-8-22-19)24-20(27)18-10-14-9-15(21)6-7-17(14)25-18/h3-12,25H,1-2H3,(H,24,27)
• InChIKey: DMSPAOSXSPYIAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子供体: 2
• Log P: 3.56
• LOG S: -6.23
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4

JChem

• LogD (pH = 5.5): 3.0121133
• LogD (pH = 7.4): 3.0122352
• Log P: 3.0122404
• 摩尔折射率: 101.9129 cm^3
• 极化性: 38.56801 Å^3
• 极化表面积: 75.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.430284
• 质子受体: 3
• 质子供体: 2