N-(1H-imidazol-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 447010
• 分子式: C16H15F3N6O
• 平均质量: 364.3251096
• 单一同位素质量: 364.12594379
• SMILES: c1(nnn(c1)Cc1cc(C(F)(F)F)ccc1)C(=O)N(Cc1ncc[nH]1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)Cc1cccc(c1)C(F)(F)F)Cc1ncc[nH]1
• InChI: InChI=1S/C16H15F3N6O/c1-24(10-14-20-5-6-21-14)15(26)13-9-25(23-22-13)8-11-3-2-4-12(7-11)16(17,18)19/h2-7,9H,8,10H2,1H3,(H,20,21)
• InChIKey: XDWOOYWDSXBNPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-{[3-(trifluoromethyl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-(1H-imidazol-2-ylmethyl)-N-methyl-1-[3-(trifluoromethyl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 12.607079
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3553245
• LogD (pH = 7.4): 1.9608572
• Log P: 1.9855639
• 摩尔折射率: 99.2989 cm^3
• 极化性: 31.781454 Å^3
• 极化表面积: 79.7 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: 4
• 质子供体: 1
• Log P: -0.27
• LOG S: -2.94
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6