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

• ChemBase编号: 609162
• 分子式: C22H21FN4O
• 平均质量: 376.4267432
• 单一同位素质量: 376.16993953
• SMILES: c1(n(c2c(c1C)cc(cc2)F)C)C(=O)N(Cc1cn(nc1)c1ccccc1)C
• Canonical SMILES: Fc1ccc2c(c1)c(C)c(n2C)C(=O)N(Cc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C22H21FN4O/c1-15-19-11-17(23)9-10-20(19)26(3)21(15)22(28)25(2)13-16-12-24-27(14-16)18-7-5-4-6-8-18/h4-12,14H,13H2,1-3H3
• InChIKey: WAVSLDYRBWOXLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.980061
• LogD (pH = 7.4): 3.980092
• Log P: 3.9800923
• 摩尔折射率: 109.0224 cm^3
• 极化性: 41.899387 Å^3
• 极化表面积: 43.06 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: 0
• Log P: 2.66
• LOG S: -4.22
• 极化表面积: 43.06 Å^2
• 可自由旋转的化学键: 4