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

• ChemBase编号: 731121
• 分子式: C16H21ClN4O3
• 平均质量: 352.81594
• 单一同位素质量: 352.13021823
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NCCCO
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCCCO)c1ccc(cc1)Cl
• InChI: InChI=1S/C16H21ClN4O3/c1-2-4-14-19-21(13-7-5-12(17)6-8-13)16(24)20(14)11-15(23)18-9-3-10-22/h5-8,22H,2-4,9-11H2,1H3,(H,18,23)
• InChIKey: KQNUTMPTPOEXKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.514224
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5591758
• LogD (pH = 7.4): 1.5591758
• Log P: 1.5591758
• 摩尔折射率: 90.7305 cm^3
• 极化性: 34.842403 Å^3
• 极化表面积: 85.24 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.09
• LOG S: -3.56
• 极化表面积: 89.15 Å^2
• 可自由旋转的化学键: 8