4-(2,5-dimethoxyphenyl)-3-(3-hydroxypropyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 331130
• 分子式: C13H17N3O4
• 平均质量: 279.29178
• 单一同位素质量: 279.12190604
• SMILES: n1(c2cc(ccc2OC)OC)c(=O)[nH]nc1CCCO
• Canonical SMILES: OCCCc1n[nH]c(=O)n1c1cc(OC)ccc1OC
• InChI: InChI=1S/C13H17N3O4/c1-19-9-5-6-11(20-2)10(8-9)16-12(4-3-7-17)14-15-13(16)18/h5-6,8,17H,3-4,7H2,1-2H3,(H,15,18)
• InChIKey: PEIRQCCUFHMMAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.633089
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7148299
• LogD (pH = 7.4): 0.7125185
• Log P: 0.7148595
• 摩尔折射率: 71.9229 cm^3
• 极化性: 27.592125 Å^3
• 极化表面积: 83.39 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: 5
• 质子供体: 2
• Log P: 0.88
• LOG S: -1.99
• 极化表面积: 89.37 Å^2
• 可自由旋转的化学键: 6