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

• ChemBase编号: 458584
• 分子式: C16H14ClN3O2
• 平均质量: 315.75426
• 单一同位素质量: 315.07745438
• SMILES: n1(c(=O)[nH]nc1CCc1c(O)cccc1)c1c(Cl)cccc1
• Canonical SMILES: Oc1ccccc1CCc1n[nH]c(=O)n1c1ccccc1Cl
• InChI: InChI=1S/C16H14ClN3O2/c17-12-6-2-3-7-13(12)20-15(18-19-16(20)22)10-9-11-5-1-4-8-14(11)21/h1-8,21H,9-10H2,(H,19,22)
• InChIKey: JMLNEONGGFLRDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.318353
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.9011023
• LogD (pH = 7.4): 3.8963006
• Log P: 3.901164
• 摩尔折射率: 83.9485 cm^3
• 极化性: 32.045662 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: 3.74
• LOG S: -4.12
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 4