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

• ChemBase编号: 340173
• 分子式: C18H14F4N4O2
• 平均质量: 394.3229728
• 单一同位素质量: 394.10528859
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCc1cc(OC(F)(F)F)ccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCc1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C18H14F4N4O2/c19-15-7-2-1-5-13(15)10-26-11-16(24-25-26)17(27)23-9-12-4-3-6-14(8-12)28-18(20,21)22/h1-8,11H,9-10H2,(H,23,27)
• InChIKey: AMFRYBNTCRYORO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.673458
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.503156
• LogD (pH = 7.4): 4.503136
• Log P: 4.5031567
• 摩尔折射率: 99.4334 cm^3
• 极化性: 33.561573 Å^3
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -5.79
• 极化表面积: 69.04 Å^2
• 可自由旋转的化学键: 6