5-fluoro-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 332299
• 分子式: C21H19FN4O
• 平均质量: 362.4001632
• 单一同位素质量: 362.15428947
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)C(=O)N(Cc1ccc(n2nccc2)cc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c([nH]2)C(=O)N(Cc1ccc(cc1)n1cccn1)C
• InChI: InChI=1S/C21H19FN4O/c1-14-18-12-16(22)6-9-19(18)24-20(14)21(27)25(2)13-15-4-7-17(8-5-15)26-11-3-10-23-26/h3-12,24H,13H2,1-2H3
• InChIKey: BOPUZXFYKFWAHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N,3-dimethyl-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N,3-dimethyl-N-{[4-(pyrazol-1-yl)phenyl]methyl}-1H-indole-2-carboxamide
• 别名: 5-fluoro-N,3-dimethyl-N-[4-(1H-pyrazol-1-yl)benzyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.5601225
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.756359
• LogD (pH = 7.4): 3.7564154
• Log P: 3.7564163
• 摩尔折射率: 104.1257 cm^3
• 极化性: 40.136967 Å^3
• 极化表面积: 53.92 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: 2
• 质子供体: 1
• Log P: 2.26
• LOG S: -3.77
• 极化表面积: 53.92 Å^2
• 可自由旋转的化学键: 4