1-[(2-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 366254
• 分子式: C20H19FN6O
• 平均质量: 378.4028632
• 单一同位素质量: 378.16043748
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1nnn(c1)Cc1c(F)cccc1)C
• Canonical SMILES: O=C(N(Cc1c(C)nc2n1cccc2)C)c1nnn(c1)Cc1ccccc1F
• InChI: InChI=1S/C20H19FN6O/c1-14-18(27-10-6-5-9-19(27)22-14)13-25(2)20(28)17-12-26(24-23-17)11-15-7-3-4-8-16(15)21/h3-10,12H,11,13H2,1-2H3
• InChIKey: GVAAKCASOHIXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4632801
• LogD (pH = 7.4): 2.1114173
• Log P: 2.133396
• 摩尔折射率: 115.6072 cm^3
• 极化性: 38.151848 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: 6
• 质子供体: 0
• Log P: 1.77
• LOG S: -4.19
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5