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

• ChemBase编号: 674417
• 分子式: C22H17F3N4O2
• 平均质量: 426.3911896
• 单一同位素质量: 426.13036046
• SMILES: c1(nnn(c1)Cc1c(C(F)(F)F)cccc1)C(=O)NC(c1occc1)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1C(F)(F)F)NC(c1ccco1)c1ccccc1
• InChI: InChI=1S/C22H17F3N4O2/c23-22(24,25)17-10-5-4-9-16(17)13-29-14-18(27-28-29)21(30)26-20(19-11-6-12-31-19)15-7-2-1-3-8-15/h1-12,14,20H,13H2,(H,26,30)
• InChIKey: KHAPHIJZGAXOAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.582356
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.6516776
• LogD (pH = 7.4): 4.651653
• Log P: 4.651678
• 摩尔折射率: 118.7941 cm^3
• 极化性: 39.438602 Å^3
• 极化表面积: 72.95 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: 3.86
• LOG S: -6.55
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6