2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 612479
• 分子式: C21H20FN5O
• 平均质量: 377.4148032
• 单一同位素质量: 377.16518851
• SMILES: n12c(nc(c2)c2ccc(cc2)F)ccc(c1)C(=O)NC(c1nc(c[nH]1)C)CC
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F
• InChI: InChI=1S/C21H20FN5O/c1-3-17(20-23-10-13(2)24-20)26-21(28)15-6-9-19-25-18(12-27(19)11-15)14-4-7-16(22)8-5-14/h4-12,17H,3H2,1-2H3,(H,23,24)(H,26,28)
• InChIKey: SQXZWDJGSQJLHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: 2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide
• 别名: 2-(4-fluorophenyl)-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]imidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.760212
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1405802
• LogD (pH = 7.4): 2.8920267
• Log P: 2.9114697
• 摩尔折射率: 105.3959 cm^3
• 极化性: 40.41348 Å^3
• 极化表面积: 75.08 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: 3
• 质子供体: 2
• Log P: 2.68
• LOG S: -4.24
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 5