2-[1-(2-phenylethyl)-5-[4-(4H-1,2,4-triazol-4-yl)phenyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 704044
• 分子式: C20H19N7O
• 平均质量: 373.41116
• 单一同位素质量: 373.16510826
• SMILES: n1c(n(nc1CC(=O)N)CCc1ccccc1)c1ccc(n2cnnc2)cc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)c1ccc(cc1)n1cnnc1)CCc1ccccc1
• InChI: InChI=1S/C20H19N7O/c21-18(28)12-19-24-20(27(25-19)11-10-15-4-2-1-3-5-15)16-6-8-17(9-7-16)26-13-22-23-14-26/h1-9,13-14H,10-12H2,(H2,21,28)
• InChIKey: YIDDSPNTYPTXFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.941616
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.8668481
• LogD (pH = 7.4): 1.8670131
• Log P: 1.8670152
• 摩尔折射率: 139.56 cm^3
• 极化性: 40.731335 Å^3
• 极化表面积: 104.51 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: 1.82
• LOG S: -3.48
• 极化表面积: 104.51 Å^2
• 可自由旋转的化学键: 7