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

• ChemBase编号: 339470
• 分子式: C19H16F4N4O
• 平均质量: 392.3501528
• 单一同位素质量: 392.12602403
• SMILES: c1(nnn(c1)Cc1ccc(F)cc1)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nnc(c1)C(=O)N(Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C19H16F4N4O/c1-26(10-13-2-6-15(7-3-13)19(21,22)23)18(28)17-12-27(25-24-17)11-14-4-8-16(20)9-5-14/h2-9,12H,10-11H2,1H3
• InChIKey: NSWCSUZUPJBUDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 34.595585 Å^3
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.173569
• LogD (pH = 7.4): 4.173569
• Log P: 4.173569
• 摩尔折射率: 107.2335 cm^3

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.41