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

• ChemBase编号: 765574
• 分子式: C18H21ClN6O2
• 平均质量: 388.85134
• 单一同位素质量: 388.14145162
• SMILES: n1(c(=O)n(nc1CCC)c1ccc(cc1)Cl)CC(=O)NCc1n[nH]c(c1)C
• Canonical SMILES: CCCc1nn(c(=O)n1CC(=O)NCc1n[nH]c(c1)C)c1ccc(cc1)Cl
• InChI: InChI=1S/C18H21ClN6O2/c1-3-4-16-23-25(15-7-5-13(19)6-8-15)18(27)24(16)11-17(26)20-10-14-9-12(2)21-22-14/h5-9H,3-4,10-11H2,1-2H3,(H,20,26)(H,21,22)
• InChIKey: KUVKHYGTSDWMHY-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-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,2,4-triazol-4-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-[1-(4-chlorophenyl)-5-oxo-3-propyl-1,5-dihydro-4H-1,2,4-triazol-4-yl]-N-[(5-methyl-1H-pyrazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.74918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4988434
• LogD (pH = 7.4): 2.4990046
• Log P: 2.4990084
• 摩尔折射率: 102.5003 cm^3
• 极化性: 38.689125 Å^3
• 极化表面积: 93.69 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: 2.81
• LOG S: -4.43
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 7