3-methyl-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide

• ChemBase编号: 817952
• 分子式: C17H30N4OS
• 平均质量: 338.5113
• 单一同位素质量: 338.2140326
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CSC)C)NC(=O)CC(C)C
• Canonical SMILES: CSCC(N1CCC(CC1)n1nccc1NC(=O)CC(C)C)C
• InChI: InChI=1S/C17H30N4OS/c1-13(2)11-17(22)19-16-5-8-18-21(16)15-6-9-20(10-7-15)14(3)12-23-4/h5,8,13-15H,6-7,9-12H2,1-4H3,(H,19,22)
• InChIKey: GMDSBMSRXJSGPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-(1-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)butanamide
• IUPAC传统名: 3-methyl-N-(2-{1-[1-(methylsulfanyl)propan-2-yl]piperidin-4-yl}pyrazol-3-yl)butanamide
• 别名: 3-methyl-N-(1-{1-[1-methyl-2-(methylthio)ethyl]-4-piperidinyl}-1H-pyrazol-5-yl)butanamide

理论计算性质

JChem

• Acid pKa: 13.519837
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8826899
• LogD (pH = 7.4): 0.62185097
• Log P: 2.395981
• 摩尔折射率: 109.85 cm^3
• 极化性: 37.89382 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.34
• LOG S: -4.59
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5