N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

• ChemBase编号: 318807
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N(Cc1c(n[nH]c1)c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CN(C(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C20H18FN5O/c1-13-3-8-18-23-17(12-26(18)10-13)20(27)25(2)11-15-9-22-24-19(15)14-4-6-16(21)7-5-14/h3-10,12H,11H2,1-2H3,(H,22,24)
• InChIKey: UBBDTMYDZLDFJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• IUPAC传统名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide
• 别名: N-{[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-N,6-dimethylimidazo[1,2-a]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.496695
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.152219
• LogD (pH = 7.4): 3.1611333
• Log P: 3.1612482
• 摩尔折射率: 102.758 cm^3
• 极化性: 38.568077 Å^3
• 极化表面积: 66.29 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: 1
• Log P: 2.16
• LOG S: -3.69
• 极化表面积: 66.29 Å^2
• 可自由旋转的化学键: 4