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

• ChemBase编号: 635005
• 分子式: C17H17N3O3
• 平均质量: 311.33518
• 单一同位素质量: 311.12699142
• SMILES: n1(c(n[nH]c1=O)c1ccc(cc1)O)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCn1c(=O)[nH]nc1c1ccc(cc1)O
• InChI: InChI=1S/C17H17N3O3/c1-23-15-8-2-12(3-9-15)10-11-20-16(18-19-17(20)22)13-4-6-14(21)7-5-13/h2-9,21H,10-11H2,1H3,(H,19,22)
• InChIKey: RXVCKEMHILNRCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.026035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0697627
• LogD (pH = 7.4): 3.0598848
• Log P: 3.0698898
• 摩尔折射率: 86.5445 cm^3
• 极化性: 32.744167 Å^3
• 极化表面积: 74.16 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.23
• LOG S: -3.65
• 极化表面积: 80.14 Å^2
• 可自由旋转的化学键: 5