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

• ChemBase编号: 363469
• 分子式: C21H19F3N6O
• 平均质量: 428.4103696
• 单一同位素质量: 428.15724392
• SMILES: c1(n2c(nc1C)cccc2)CN(C(=O)c1nnn(c1)Cc1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1c(C)nc2n1cccc2
• InChI: InChI=1S/C21H19F3N6O/c1-14-18(30-9-4-3-8-19(30)25-14)13-28(2)20(31)17-12-29(27-26-17)11-15-6-5-7-16(10-15)21(22,23)24/h3-10,12H,11,13H2,1-2H3
• InChIKey: DREVBEBISZCRLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-N-({2-methylimidazo[1,2-a]pyridin-3-yl}methyl)-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-N-[(2-methylimidazo[1,2-a]pyridin-3-yl)methyl]-1-[3-(trifluoromethyl)benzyl]-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): 2.1984267
• LogD (pH = 7.4): 2.8465638
• Log P: 2.8685424
• 摩尔折射率: 121.3645 cm^3
• 极化性: 39.56793 Å^3
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.52
• LOG S: -5.59
• 极化表面积: 68.32 Å^2
• 可自由旋转的化学键: 5