3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine

• ChemBase编号: 746749
• 分子式: C17H22N4OS
• 平均质量: 330.44778
• 单一同位素质量: 330.15143234
• SMILES: C(=O)(N1CC(c2c(cn[nH]2)CC)CCC1)c1c(nccc1)SC
• Canonical SMILES: CCc1cn[nH]c1C1CCCN(C1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C17H22N4OS/c1-3-12-10-19-20-15(12)13-6-5-9-21(11-13)17(22)14-7-4-8-18-16(14)23-2/h4,7-8,10,13H,3,5-6,9,11H2,1-2H3,(H,19,20)
• InChIKey: DSUPTZKXVZYBDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• IUPAC传统名: 3-[3-(4-ethyl-2H-pyrazol-3-yl)piperidine-1-carbonyl]-2-(methylsulfanyl)pyridine
• 别名: 3-{[3-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]carbonyl}-2-(methylthio)pyridine

理论计算性质

JChem

• Acid pKa: 15.256258
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6927955
• LogD (pH = 7.4): 2.6932027
• Log P: 2.6932077
• 摩尔折射率: 95.8162 cm^3
• 极化性: 35.656002 Å^3
• 极化表面积: 61.88 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: 2.1
• LOG S: -3.4
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4