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

• ChemBase编号: 391975
• 分子式: C14H15N5O3
• 平均质量: 301.3006
• 单一同位素质量: 301.11748937
• SMILES: n1(c(n[nH]c1=O)Cn1cncc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)n1c(=O)[nH]nc1Cn1cncc1
• InChI: InChI=1S/C14H15N5O3/c1-21-11-4-3-10(7-12(11)22-2)19-13(16-17-14(19)20)8-18-6-5-15-9-18/h3-7,9H,8H2,1-2H3,(H,17,20)
• InChIKey: QZQGQCAWQAAVSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.979476
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2605238
• LogD (pH = 7.4): 0.71463966
• Log P: 0.7862145
• 摩尔折射率: 78.1167 cm^3
• 极化性: 29.690838 Å^3
• 极化表面积: 80.98 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: 1
• Log P: 0.8
• LOG S: -2.08
• 极化表面积: 86.96 Å^2
• 可自由旋转的化学键: 5