1-(5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one

• ChemBase编号: 638438
• 分子式: C13H19N3O2S
• 平均质量: 281.37386
• 单一同位素质量: 281.11979786
• SMILES: c1(cc(n[nH]1)C(=O)C)C(=O)N1CC(CSC)CCC1
• Canonical SMILES: CSCC1CCCN(C1)C(=O)c1[nH]nc(c1)C(=O)C
• InChI: InChI=1S/C13H19N3O2S/c1-9(17)11-6-12(15-14-11)13(18)16-5-3-4-10(7-16)8-19-2/h6,10H,3-5,7-8H2,1-2H3,(H,14,15)
• InChIKey: JLLBSYZZFKFIPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[(methylsulfanyl)methyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)ethanone
• 别名: 1-[5-({3-[(methylthio)methyl]piperidin-1-yl}carbonyl)-1H-pyrazol-3-yl]ethanone

理论计算性质

JChem

• Acid pKa: 7.8378425
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8955749
• LogD (pH = 7.4): 0.7662776
• Log P: 0.89751685
• 摩尔折射率: 77.6486 cm^3
• 极化性: 28.977524 Å^3
• 极化表面积: 66.06 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: -0.79
• LOG S: -1.89
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 4