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

• ChemBase编号: 657614
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1(c(nc(n1)CC(=O)N)CCc1cn(nc1)C)c1ccccc1
• Canonical SMILES: NC(=O)Cc1nn(c(n1)CCc1cnn(c1)C)c1ccccc1
• InChI: InChI=1S/C16H18N6O/c1-21-11-12(10-18-21)7-8-16-19-15(9-14(17)23)20-22(16)13-5-3-2-4-6-13/h2-6,10-11H,7-9H2,1H3,(H2,17,23)
• InChIKey: KJIJNWHUVYOCRH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.650818
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6541485
• LogD (pH = 7.4): 1.6543616
• Log P: 1.6543643
• 摩尔折射率: 99.0515 cm^3
• 极化性: 33.103607 Å^3
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.66
• LOG S: -2.03
• 极化表面积: 91.62 Å^2
• 可自由旋转的化学键: 6