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

• ChemBase编号: 647785
• 分子式: C16H21N3O2
• 平均质量: 287.35684
• 单一同位素质量: 287.16337693
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)C1CCCCC1
• Canonical SMILES: Oc1ccccc1CCc1n[nH]c(=O)n1C1CCCCC1
• InChI: InChI=1S/C16H21N3O2/c20-14-9-5-4-6-12(14)10-11-15-17-18-16(21)19(15)13-7-2-1-3-8-13/h4-6,9,13,20H,1-3,7-8,10-11H2,(H,18,21)
• InChIKey: IZPUPGNDHNRLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.953788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4384167
• LogD (pH = 7.4): 3.4372687
• Log P: 3.4384313
• 摩尔折射率: 80.3803 cm^3
• 极化性: 30.891102 Å^3
• 极化表面积: 64.93 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: 3.31
• LOG S: -3.54
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4