2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide

• ChemBase编号: 346434
• 分子式: C17H17ClN4O4
• 平均质量: 376.79428
• 单一同位素质量: 376.09383272
• SMILES: n1(c(nn(c1=O)c1ccc(cc1)Cl)c1occc1)CC(=O)NC(CO)C
• Canonical SMILES: OCC(NC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1)C
• InChI: InChI=1S/C17H17ClN4O4/c1-11(10-23)19-15(24)9-21-16(14-3-2-8-26-14)20-22(17(21)25)13-6-4-12(18)5-7-13/h2-8,11,23H,9-10H2,1H3,(H,19,24)
• InChIKey: IQDVLOOSYRSZQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-(1-hydroxypropan-2-yl)acetamide
• 别名: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(2-hydroxy-1-methylethyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.803405
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6851077
• LogD (pH = 7.4): 1.6851076
• Log P: 1.6851077
• 摩尔折射率: 94.1174 cm^3
• 极化性: 35.822567 Å^3
• 极化表面积: 98.38 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: 5
• 质子供体: 2
• Log P: -0.24
• LOG S: -3.05
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 6