methyl 2-(5-{1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase编号: 717368
• 分子式: C18H22N4O3S
• 平均质量: 374.45728
• 单一同位素质量: 374.14126158
• SMILES: C(=O)(c1c(nccc1)SC)N1CCC(c2[nH]nc(c2)CC(=O)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)C(=O)c1cccnc1SC
• InChI: InChI=1S/C18H22N4O3S/c1-25-16(23)11-13-10-15(21-20-13)12-5-8-22(9-6-12)18(24)14-4-3-7-19-17(14)26-2/h3-4,7,10,12H,5-6,8-9,11H2,1-2H3,(H,20,21)
• InChIKey: NDHRVUIDDICDGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.130294
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8628207
• LogD (pH = 7.4): 1.8631417
• Log P: 1.8631537
• 摩尔折射率: 101.9775 cm^3
• 极化性: 38.375813 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.66
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 6