N-[4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)phenyl]acetamide

• ChemBase编号: 479612
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(ncc1)c1ccc(NC(=O)C)cc1)C(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1nccn1C(c1ccc(cc1)n1ncnc1)C
• InChI: InChI=1S/C21H20N6O/c1-15(17-5-9-20(10-6-17)27-14-22-13-24-27)26-12-11-23-21(26)18-3-7-19(8-4-18)25-16(2)28/h3-15H,1-2H3,(H,25,28)
• InChIKey: QOCXVZANLFQBFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)phenyl]acetamide
• IUPAC传统名: N-[4-(1-{1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}imidazol-2-yl)phenyl]acetamide
• 别名: N-[4-(1-{1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}-1H-imidazol-2-yl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.003108
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3053153
• LogD (pH = 7.4): 2.8615324
• Log P: 2.8812795
• 摩尔折射率: 120.4413 cm^3
• 极化性: 41.67779 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: 2.03
• LOG S: -3.65
• 极化表面积: 77.63 Å^2
• 可自由旋转的化学键: 5