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

• ChemBase编号: 483142
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n1(c(n[nH]c1=O)Cc1c([nH]nc1C)C)c1cc(SC)ccc1
• Canonical SMILES: CSc1cccc(c1)n1c(n[nH]c1=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H17N5OS/c1-9-13(10(2)17-16-9)8-14-18-19-15(21)20(14)11-5-4-6-12(7-11)22-3/h4-7H,8H2,1-3H3,(H,16,17)(H,19,21)
• InChIKey: MYDMRTMCYAPFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.2331295
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.41623
• LogD (pH = 7.4): 2.4135568
• Log P: 2.4194486
• 摩尔折射率: 88.7493 cm^3
• 极化性: 32.997913 Å^3
• 极化表面积: 73.38 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: 2
• Log P: 2.46
• LOG S: -3.6
• 极化表面积: 79.36 Å^2
• 可自由旋转的化学键: 4