4-(cyclohexylmethyl)-3-(4-hydroxyphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 415583
• 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)c1ccc(cc1)O)CC1CCCCC1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(=O)n1CC1CCCCC1
• InChI: InChI=1S/C15H19N3O2/c19-13-8-6-12(7-9-13)14-16-17-15(20)18(14)10-11-4-2-1-3-5-11/h6-9,11,19H,1-5,10H2,(H,17,20)
• InChIKey: QFIAICXFISCDSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.066348
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3285935
• LogD (pH = 7.4): 3.3195446
• Log P: 3.32871
• 摩尔折射率: 76.4587 cm^3
• 极化性: 29.111843 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: 3.86
• LOG S: -3.91
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 3