3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 633415
• 分子式: C20H17F2N5O
• 平均质量: 381.3786864
• 单一同位素质量: 381.14011663
• SMILES: c1(c(n2c(n1)cccc2C)F)C(=O)N(Cc1cn(nc1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1ncc(c1)CN(C(=O)c1nc2n(c1F)c(C)ccc2)C
• InChI: InChI=1S/C20H17F2N5O/c1-13-4-3-5-17-24-18(19(22)27(13)17)20(28)25(2)11-14-10-23-26(12-14)16-8-6-15(21)7-9-16/h3-10,12H,11H2,1-2H3
• InChIKey: CJACGNOJRXNVKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: 3-fluoro-N-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}-N,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: 3-fluoro-N-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,5-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.6273015
• LogD (pH = 7.4): 2.6274118
• Log P: 2.627413
• 摩尔折射率: 102.9475 cm^3
• 极化性: 37.60937 Å^3
• 极化表面积: 55.43 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: 0
• Log P: 2.04
• LOG S: -3.72
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 4