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

• ChemBase编号: 746306
• 分子式: C16H17N5O3S
• 平均质量: 359.40288
• 单一同位素质量: 359.10521043
• SMILES: c1(Sc2c(NC(=O)CC3C(=O)NC(=O)N3)cccc2)c([nH]nc1C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CC(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H17N5O3S/c1-8-14(9(2)21-20-8)25-12-6-4-3-5-10(12)17-13(22)7-11-15(23)19-16(24)18-11/h3-6,11H,7H2,1-2H3,(H,17,22)(H,20,21)(H2,18,19,23,24)
• InChIKey: UOVQQUPNGOUOER-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-(2,5-dioxoimidazolidin-4-yl)acetamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide
• 别名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}-2-(2,5-dioxoimidazolidin-4-yl)acetamide

理论计算性质

JChem

• Acid pKa: 9.6140585
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): 0.7336
• LogD (pH = 7.4): 0.73226815
• Log P: 0.7348987
• 摩尔折射率: 95.9654 cm^3
• 极化性: 35.46826 Å^3
• 极化表面积: 115.98 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: 4
• 质子供体: 4
• Log P: 0.56
• LOG S: -2.29
• 极化表面积: 115.98 Å^2
• 可自由旋转的化学键: 5