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

• ChemBase编号: 622947
• 分子式: C10H11N3O2
• 平均质量: 205.21324
• 单一同位素质量: 205.08512661
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)O)CC
• Canonical SMILES: CCn1c(n[nH]c1=O)c1ccc(cc1)O
• InChI: InChI=1S/C10H11N3O2/c1-2-13-9(11-12-10(13)15)7-3-5-8(14)6-4-7/h3-6,14H,2H2,1H3,(H,12,15)
• InChIKey: OLWGHXJIASKMIZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.066829
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5711185
• LogD (pH = 7.4): 1.5620793
• Log P: 1.5712347
• 摩尔折射率: 55.4623 cm^3
• 极化性: 20.654863 Å^3
• 极化表面积: 64.93 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -1.61
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2