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

• ChemBase编号: 437059
• 分子式: C19H16F4N4O
• 平均质量: 392.3501528
• 单一同位素质量: 392.12602403
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H16F4N4O/c20-16-8-4-2-6-14(16)11-27-12-17(25-26-27)18(28)24-10-9-13-5-1-3-7-15(13)19(21,22)23/h1-8,12H,9-11H2,(H,24,28)
• InChIKey: YLFWPMRXHHAILX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 11.7184725
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.238554
• LogD (pH = 7.4): 4.238536
• Log P: 4.2385545
• 摩尔折射率: 107.0918 cm^3
• 极化性: 34.59917 Å^3
• 极化表面积: 59.81 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 3.61
• LOG S: -6.13
• 极化表面积: 59.81 Å^2