4-(2-ethoxyphenyl)-3-(pyridin-3-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 642278
• 分子式: C16H16N4O2
• 平均质量: 296.32384
• 单一同位素质量: 296.12732577
• SMILES: n1(c(n[nH]c1=O)Cc1cnccc1)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1n1c(n[nH]c1=O)Cc1cccnc1
• InChI: InChI=1S/C16H16N4O2/c1-2-22-14-8-4-3-7-13(14)20-15(18-19-16(20)21)10-12-6-5-9-17-11-12/h3-9,11H,2,10H2,1H3,(H,19,21)
• InChIKey: IZXZGNZHGAYXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.1375802
• 摩尔折射率: 81.6167 cm^3
• 极化性: 31.23849 Å^3
• 极化表面积: 66.82 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.2365465
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.121224
• LogD (pH = 7.4): 2.1315637

Provided by Chembridge

• Log P: 2.31
• LOG S: -2.04
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 1