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

• ChemBase编号: 462054
• 分子式: C14H10ClN3O2
• 平均质量: 287.7011
• 单一同位素质量: 287.04615426
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)O)c1cc(Cl)ccc1
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(=O)n1c1cccc(c1)Cl
• InChI: InChI=1S/C14H10ClN3O2/c15-10-2-1-3-11(8-10)18-13(16-17-14(18)20)9-4-6-12(19)7-5-9/h1-8,19H,(H,17,20)
• InChIKey: QRXWMNVBVHVSEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.726218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.476179
• LogD (pH = 7.4): 3.4567666
• Log P: 3.47643
• 摩尔折射率: 75.2961 cm^3
• 极化性: 28.418186 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: 3.67
• LOG S: -3.85
• 极化表面积: 70.91 Å^2
• 可自由旋转的化学键: 2