4-cyclohexyl-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 544787
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1(c(=O)[nH]nc1CCc1c([nH]nc1C)C)C1CCCCC1
• Canonical SMILES: Cc1[nH]nc(c1CCc1n[nH]c(=O)n1C1CCCCC1)C
• InChI: InChI=1S/C15H23N5O/c1-10-13(11(2)17-16-10)8-9-14-18-19-15(21)20(14)12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H,16,17)(H,19,21)
• InChIKey: FZSUVWWWHYNVHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-cyclohexyl-3-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-cyclohexyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2H-1,2,4-triazol-3-one
• 别名: 4-cyclohexyl-5-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 10.246126
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.3733835
• LogD (pH = 7.4): 2.3764932
• Log P: 2.3771122
• 摩尔折射率: 81.828 cm^3
• 极化性: 30.630888 Å^3
• 极化表面积: 73.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.31
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4