3-(4-hydroxy-3-methoxyphenyl)-4-(3-methylphenyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 588822
• 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)c1cc(c(cc1)O)OC)c1cc(ccc1)C
• Canonical SMILES: COc1cc(ccc1O)c1n[nH]c(=O)n1c1cccc(c1)C
• InChI: InChI=1S/C16H15N3O3/c1-10-4-3-5-12(8-10)19-15(17-18-16(19)21)11-6-7-13(20)14(9-11)22-2/h3-9,20H,1-2H3,(H,18,21)
• InChIKey: OCTWQCIDWACBRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.002116
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.228005
• LogD (pH = 7.4): 3.2178426
• Log P: 3.2281353
• 摩尔折射率: 81.9957 cm^3
• 极化性: 30.814627 Å^3
• 极化表面积: 74.16 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: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.19
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 3