N-(4-{4-phenyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-5-yl}phenyl)acetamide

• ChemBase编号: 393191
• 分子式: C21H20N6O
• 平均质量: 372.4231
• 单一同位素质量: 372.16985929
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(NC(=O)C)cc1)C(c1ncn[nH]1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)c1c(ncn1C(c1ncn[nH]1)C)c1ccccc1
• InChI: InChI=1S/C21H20N6O/c1-14(21-22-12-24-26-21)27-13-23-19(16-6-4-3-5-7-16)20(27)17-8-10-18(11-9-17)25-15(2)28/h3-14H,1-2H3,(H,25,28)(H,22,24,26)
• InChIKey: IXWOCBPRMCQJFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{4-phenyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-5-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{5-phenyl-3-[1-(2H-1,2,4-triazol-3-yl)ethyl]imidazol-4-yl}phenyl)acetamide
• 别名: N-(4-{4-phenyl-1-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-imidazol-5-yl}phenyl)acetamide

理论计算性质

JChem

• Log P: 2.9005325
• 摩尔折射率: 109.8454 cm^3
• 极化性: 43.066463 Å^3
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 8.59822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6786149
• LogD (pH = 7.4): 2.8706455

Provided by Chembridge

• Log P: 2.43
• LOG S: -3.99
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2