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

• ChemBase编号: 557473
• 分子式: C20H18FN5O2
• 平均质量: 379.3876232
• 单一同位素质量: 379.14445306
• SMILES: c1(c(n2c(n1)cccc2)F)C(=O)N(Cc1cn(nc1)c1cc(OC)ccc1)C
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CN(C(=O)c1nc2n(c1F)cccc2)C
• InChI: InChI=1S/C20H18FN5O2/c1-24(20(27)18-19(21)25-9-4-3-8-17(25)23-18)12-14-11-22-26(13-14)15-6-5-7-16(10-15)28-2/h3-11,13H,12H2,1-2H3
• InChIKey: GGJWKVICARECCC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.127375
• LogD (pH = 7.4): 2.1274774
• Log P: 2.1274786
• 摩尔折射率: 104.0446 cm^3
• 极化性: 38.676323 Å^3
• 极化表面积: 64.66 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: 4
• 质子供体: 0
• Log P: 1.15
• LOG S: -2.95
• 极化表面积: 64.66 Å^2
• 可自由旋转的化学键: 5