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

• ChemBase编号: 667875
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: n1(c(=O)n(nc1c1ccccc1)CC(=O)N)CCc1ccccc1
• Canonical SMILES: NC(=O)Cn1nc(n(c1=O)CCc1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H18N4O2/c19-16(23)13-22-18(24)21(12-11-14-7-3-1-4-8-14)17(20-22)15-9-5-2-6-10-15/h1-10H,11-13H2,(H2,19,23)
• InChIKey: IQYDCBVHGIDTKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.522222
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4258432
• LogD (pH = 7.4): 2.4258432
• Log P: 2.4258432
• 摩尔折射率: 90.9039 cm^3
• 极化性: 34.50903 Å^3
• 极化表面积: 79.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.62
• LOG S: -2.08
• 极化表面积: 82.91 Å^2
• 可自由旋转的化学键: 6