2-[1-(2-chlorophenyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide

• ChemBase编号: 827417
• 分子式: C16H17ClN6O
• 平均质量: 344.79878
• 单一同位素质量: 344.11523687
• SMILES: c1(n(nc(n1)CC(=O)N)c1c(Cl)cccc1)C(n1ncc(c1)C)C
• Canonical SMILES: NC(=O)Cc1nn(c(n1)C(n1ncc(c1)C)C)c1ccccc1Cl
• InChI: InChI=1S/C16H17ClN6O/c1-10-8-19-22(9-10)11(2)16-20-15(7-14(18)24)21-23(16)13-6-4-3-5-12(13)17/h3-6,8-9,11H,7H2,1-2H3,(H2,18,24)
• InChIKey: RUQGYJLSGQASOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-chlorophenyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl]acetamide
• IUPAC传统名: 2-[1-(2-chlorophenyl)-5-[1-(4-methylpyrazol-1-yl)ethyl]-1,2,4-triazol-3-yl]acetamide
• 别名: 2-{1-(2-chlorophenyl)-5-[1-(4-methyl-1H-pyrazol-1-yl)ethyl]-1H-1,2,4-triazol-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.91906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7006085
• LogD (pH = 7.4): 2.7007208
• Log P: 2.7007222
• 摩尔折射率: 103.5674 cm^3
• 极化性: 35.086254 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.01
• LOG S: -3.43
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 5