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

• ChemBase编号: 760798
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCc1ccc(n2c(ncc2)C)cc1
• Canonical SMILES: O=C(c1nnn(c1)c1ccccc1)NCc1ccc(cc1)n1ccnc1C
• InChI: InChI=1S/C20H18N6O/c1-15-21-11-12-25(15)17-9-7-16(8-10-17)13-22-20(27)19-14-26(24-23-19)18-5-3-2-4-6-18/h2-12,14H,13H2,1H3,(H,22,27)
• InChIKey: VHDSBSHFQLACGB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.659676
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.79687
• LogD (pH = 7.4): 2.6148186
• Log P: 2.7490575
• 摩尔折射率: 113.3815 cm^3
• 极化性: 39.6534 Å^3
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.55
• LOG S: -3.99
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5