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

• ChemBase编号: 395278
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: n1(c(n[nH]c1=O)Cn1nc(c(c1C)C)C)c1c(SC)cccc1
• Canonical SMILES: CSc1ccccc1n1c(n[nH]c1=O)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C16H19N5OS/c1-10-11(2)19-20(12(10)3)9-15-17-18-16(22)21(15)13-7-5-6-8-14(13)23-4/h5-8H,9H2,1-4H3,(H,18,22)
• InChIKey: YWDKTLRLNGTQBE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.879072
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8942845
• LogD (pH = 7.4): 2.8836558
• Log P: 2.896781
• 摩尔折射率: 103.7835 cm^3
• 极化性: 34.76512 Å^3
• 极化表面积: 62.52 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: 2.68
• LOG S: -3.89
• 极化表面积: 68.5 Å^2
• 可自由旋转的化学键: 4