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

• ChemBase编号: 537117
• 分子式: C19H19ClN4O3
• 平均质量: 386.83216
• 单一同位素质量: 386.11456817
• SMILES: n1(c(=O)n(nc1c1ccccc1)c1ccc(cc1)Cl)CC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)Cn1c(nn(c1=O)c1ccc(cc1)Cl)c1ccccc1
• InChI: InChI=1S/C19H19ClN4O3/c20-15-7-9-16(10-8-15)24-19(27)23(13-17(26)21-11-4-12-25)18(22-24)14-5-2-1-3-6-14/h1-3,5-10,25H,4,11-13H2,(H,21,26)
• InChIKey: BKYPNWFQBUBOPN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.377877
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2682457
• LogD (pH = 7.4): 2.2682457
• Log P: 2.2682457
• 摩尔折射率: 102.1731 cm^3
• 极化性: 38.8602 Å^3
• 极化表面积: 85.24 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: 4
• 质子供体: 2
• Log P: 0.93
• LOG S: -2.81
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 7