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

• ChemBase编号: 443756
• 分子式: C16H15N3O3
• 平均质量: 297.3086
• 单一同位素质量: 297.11134136
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)O)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1n1c(=O)[nH]nc1c1ccc(cc1)O)C
• InChI: InChI=1S/C16H15N3O3/c1-10-3-8-14(22-2)13(9-10)19-15(17-18-16(19)21)11-4-6-12(20)7-5-11/h3-9,20H,1-2H3,(H,18,21)
• InChIKey: PQGUFABWRRVCMR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.72135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.2278817
• LogD (pH = 7.4): 3.2082548
• Log P: 3.2281353
• 摩尔折射率: 81.9957 cm^3
• 极化性: 30.813892 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 3.38
• LOG S: -3.67
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3