N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(5-oxopyrrolidin-2-yl)acetamide

• ChemBase编号: 780057
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(Sc2c(NC(=O)CC3NC(=O)CC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C1CCC(N1)CC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H20N4O2S/c1-10-17(11(2)21-20-10)24-14-6-4-3-5-13(14)19-16(23)9-12-7-8-15(22)18-12/h3-6,12H,7-9H2,1-2H3,(H,18,22)(H,19,23)(H,20,21)
• InChIKey: UARFFXDJABPNSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(5-oxopyrrolidin-2-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(5-oxopyrrolidin-2-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.850552
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.452055
• LogD (pH = 7.4): 1.4533032
• Log P: 1.4533206
• 摩尔折射率: 97.1021 cm^3
• 极化性: 36.040577 Å^3
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.36
• LOG S: -2.88
• 极化表面积: 86.88 Å^2
• 可自由旋转的化学键: 5