N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 585814
• 分子式: C20H18FN5O
• 平均质量: 363.3882232
• 单一同位素质量: 363.14953844
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NCc1n(nc(c1)C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn2c(n1)ccc(c2)C(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C20H18FN5O/c1-13-9-17(25(2)24-13)10-22-20(27)15-5-8-19-23-18(12-26(19)11-15)14-3-6-16(21)7-4-14/h3-9,11-12H,10H2,1-2H3,(H,22,27)
• InChIKey: UZRCVQQAFVAUEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(2,5-dimethylpyrazol-3-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]-2-(4-fluorophenyl)imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.222182
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0212138
• LogD (pH = 7.4): 2.2102723
• Log P: 2.213348
• 摩尔折射率: 112.8771 cm^3
• 极化性: 38.482315 Å^3
• 极化表面积: 64.22 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: 2.29
• LOG S: -3.81
• 极化表面积: 64.22 Å^2
• 可自由旋转的化学键: 4