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

• ChemBase编号: 554637
• 分子式: C21H28N4O2S
• 平均质量: 400.53762
• 单一同位素质量: 400.19329716
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2ccc(SC)cc2)CC1)NC(=O)CC(C)C
• Canonical SMILES: CSc1ccc(cc1)C(=O)N1CCC(CC1)n1nccc1NC(=O)CC(C)C
• InChI: InChI=1S/C21H28N4O2S/c1-15(2)14-20(26)23-19-8-11-22-25(19)17-9-12-24(13-10-17)21(27)16-4-6-18(28-3)7-5-16/h4-8,11,15,17H,9-10,12-14H2,1-3H3,(H,23,26)
• InChIKey: GANKHTOZPRRHEB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.5198145
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.896248
• LogD (pH = 7.4): 2.8963215
• Log P: 2.896323
• 摩尔折射率: 126.0059 cm^3
• 极化性: 43.33566 Å^3
• 极化表面积: 67.23 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: 4
• 质子供体: 1
• Log P: 2.28
• LOG S: -6.68
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4