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

• ChemBase编号: 419737
• 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)NCCCO
• Canonical SMILES: OCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccco1
• InChI: InChI=1S/C17H17ClN4O4/c18-12-4-6-13(7-5-12)22-17(25)21(11-15(24)19-8-2-9-23)16(20-22)14-3-1-10-26-14/h1,3-7,10,23H,2,8-9,11H2,(H,19,24)
• InChIKey: KKBZPOVNMWDONT-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-(3-hydroxypropyl)acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-3-(furan-2-yl)-5-oxo-1,2,4-triazol-4-yl]-N-(3-hydroxypropyl)acetamide
• 别名: 2-[1-(4-chlorophenyl)-3-(2-furyl)-5-oxo-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-(3-hydroxypropyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.009788
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.3284924
• LogD (pH = 7.4): 1.3284923
• Log P: 1.3284924
• 摩尔折射率: 94.564 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: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.28
• LOG S: -3.02
• 极化表面积: 102.29 Å^2
• 可自由旋转的化学键: 7