4-[2-(methylsulfanyl)phenyl]-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 444241
• 分子式: C15H14N4OS
• 平均质量: 298.36286
• 单一同位素质量: 298.08883209
• SMILES: n1(c(n[nH]c1=O)Cc1ccncc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1n1c(n[nH]c1=O)Cc1ccncc1
• InChI: InChI=1S/C15H14N4OS/c1-21-13-5-3-2-4-12(13)19-14(17-18-15(19)20)10-11-6-8-16-9-7-11/h2-9H,10H2,1H3,(H,18,20)
• InChIKey: NPSRBWZSQLDKOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(methylsulfanyl)phenyl]-3-(pyridin-4-ylmethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 4-[2-(methylsulfanyl)phenyl]-5-(pyridin-4-ylmethyl)-2H-1,2,4-triazol-3-one
• 别名: 4-[2-(methylthio)phenyl]-5-(pyridin-4-ylmethyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.626628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.452746
• LogD (pH = 7.4): 2.5625753
• Log P: 2.5666606
• 摩尔折射率: 83.1638 cm^3
• 极化性: 31.760174 Å^3
• 极化表面积: 57.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.43
• LOG S: -2.15
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 4