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

• ChemBase编号: 828547
• 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)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Cn1c(=O)[nH]nc1c1ccc(cc1)O
• InChI: InChI=1S/C16H15N3O3/c1-22-14-4-2-3-11(9-14)10-19-15(17-18-16(19)21)12-5-7-13(20)8-6-12/h2-9,20H,10H2,1H3,(H,18,21)
• InChIKey: KPOSVIFNRRGLKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.000013
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.781094
• LogD (pH = 7.4): 2.7706358
• Log P: 2.7812285
• 摩尔折射率: 81.7895 cm^3
• 极化性: 30.90456 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.9
• LOG S: -3.27
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 4