1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine

• ChemBase编号: 397750
• 分子式: C18H20ClN3O2S
• 平均质量: 377.8883
• 单一同位素质量: 377.09647558
• SMILES: c1(C(=O)N2CC(C(=O)c3c(SC)cccc3)CCC2)n(ncc1Cl)C
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1c(Cl)cnn1C
• InChI: InChI=1S/C18H20ClN3O2S/c1-21-16(14(19)10-20-21)18(24)22-9-5-6-12(11-22)17(23)13-7-3-4-8-15(13)25-2/h3-4,7-8,10,12H,5-6,9,11H2,1-2H3
• InChIKey: QFAIIWJJTWXALD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-chloro-1-methyl-1H-pyrazole-5-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• IUPAC传统名: 1-(4-chloro-2-methylpyrazole-3-carbonyl)-3-[2-(methylsulfanyl)benzoyl]piperidine
• 别名: {1-[(4-chloro-1-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}[2-(methylthio)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.084951
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.8346164
• LogD (pH = 7.4): 2.8346183
• Log P: 2.8346183
• 摩尔折射率: 113.3194 cm^3
• 极化性: 38.537853 Å^3
• 极化表面积: 55.2 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: 0
• Log P: 2.25
• LOG S: -3.88
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 4