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

• ChemBase编号: 587783
• 分子式: C15H19N3O2
• 平均质量: 273.33026
• 单一同位素质量: 273.14772686
• SMILES: n1(c(n[nH]c1=O)Cc1ccc(cc1)O)C1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)Cc1n[nH]c(=O)n1C1CCCCC1
• InChI: InChI=1S/C15H19N3O2/c19-13-8-6-11(7-9-13)10-14-16-17-15(20)18(14)12-4-2-1-3-5-12/h6-9,12,19H,1-5,10H2,(H,17,20)
• InChIKey: XYEUCNFHASNROJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.457404
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.9938154
• LogD (pH = 7.4): 2.9901173
• Log P: 2.9938626
• 摩尔折射率: 75.7793 cm^3
• 极化性: 29.125698 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.21
• LOG S: -3.36
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3