N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

• ChemBase编号: 778870
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(cn2c(nc(c2)c2ccc(cc2)F)cc1)C(=O)N(Cc1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1CN(C(=O)c1ccc2n(c1)cc(n2)c1ccc(cc1)F)C
• InChI: InChI=1S/C20H19FN6O/c1-3-26-13-22-24-19(26)12-25(2)20(28)15-6-9-18-23-17(11-27(18)10-15)14-4-7-16(21)8-5-14/h4-11,13H,3,12H2,1-2H3
• InChIKey: FDEOKWMJMBIESZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• IUPAC传统名: N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide
• 别名: N-[(4-ethyl-4H-1,2,4-triazol-3-yl)methyl]-2-(4-fluorophenyl)-N-methylimidazo[1,2-a]pyridine-6-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3440363
• LogD (pH = 7.4): 1.5295135
• Log P: 1.5325214
• 摩尔折射率: 106.5447 cm^3
• 极化性: 39.539833 Å^3
• 极化表面积: 68.32 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: 1.21
• LOG S: -2.99
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5