2,2-dimethyl-N-(1-{1-[4-(methylsulfanyl)butan-2-yl]piperidin-4-yl}-1H-pyrazol-5-yl)propanamide

• ChemBase编号: 698395
• 分子式: C18H32N4OS
• 平均质量: 352.53788
• 单一同位素质量: 352.22968266
• SMILES: c1(n(ncc1)C1CCN(CC1)C(CCSC)C)NC(=O)C(C)(C)C
• Canonical SMILES: CSCCC(N1CCC(CC1)n1nccc1NC(=O)C(C)(C)C)C
• InChI: InChI=1S/C18H32N4OS/c1-14(9-13-24-5)21-11-7-15(8-12-21)22-16(6-10-19-22)20-17(23)18(2,3)4/h6,10,14-15H,7-9,11-13H2,1-5H3,(H,20,23)
• InChIKey: RICFVVGSCURZQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.3785095
• 质子受体: 3
• LogD (pH = 5.5): -0.4035876
• LogD (pH = 7.4): 0.8885962
• Log P: 2.9792612
• 摩尔折射率: 114.4873 cm^3
• 极化性: 39.734886 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
• 质子供体: 1

Provided by Chembridge

• Log P: 2.41
• LOG S: -4.77
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1