4-[2-(methylsulfanyl)phenyl]-3-[2-(1H-pyrazol-1-yl)ethyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 648559
• 分子式: C14H15N5OS
• 平均质量: 301.3668
• 单一同位素质量: 301.09973113
• SMILES: n1(c(=O)[nH]nc1CCn1nccc1)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1n1c(n[nH]c1=O)CCn1cccn1
• InChI: InChI=1S/C14H15N5OS/c1-21-12-6-3-2-5-11(12)19-13(16-17-14(19)20)7-10-18-9-4-8-15-18/h2-6,8-9H,7,10H2,1H3,(H,17,20)
• InChIKey: QISRTQULGIDPRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.634262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2892773
• LogD (pH = 7.4): 2.2871046
• Log P: 2.2894409
• 摩尔折射率: 93.7005 cm^3
• 极化性: 31.244846 Å^3
• 极化表面积: 62.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.07
• LOG S: -3.16
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 5