4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine

• ChemBase编号: 387660
• 分子式: C19H27N3S
• 平均质量: 329.50278
• 单一同位素质量: 329.19256888
• SMILES: c1(c([nH]nc1)C1CCN(CC1)C(CSC)C)c1c(C)cccc1
• Canonical SMILES: CSCC(N1CCC(CC1)c1[nH]ncc1c1ccccc1C)C
• InChI: InChI=1S/C19H27N3S/c1-14-6-4-5-7-17(14)18-12-20-21-19(18)16-8-10-22(11-9-16)15(2)13-23-3/h4-7,12,15-16H,8-11,13H2,1-3H3,(H,20,21)
• InChIKey: DKGIOCKCPIYTJM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine
• IUPAC传统名: 4-[4-(2-methylphenyl)-2H-pyrazol-3-yl]-1-[1-(methylsulfanyl)propan-2-yl]piperidine
• 别名: 1-[1-methyl-2-(methylthio)ethyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.475119
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.6180068
• LogD (pH = 7.4): 1.9742352
• Log P: 3.977181
• 摩尔折射率: 102.1377 cm^3
• 极化性: 40.276817 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.59
• LOG S: -4.79
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 4