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

• ChemBase编号: 836599
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(Sc2c(NC(=O)N3CC(NC(=O)C)CC3)cccc2)c([nH]nc1C)C
• Canonical SMILES: CC(=O)NC1CCN(C1)C(=O)Nc1ccccc1Sc1c(C)n[nH]c1C
• InChI: InChI=1S/C18H23N5O2S/c1-11-17(12(2)22-21-11)26-16-7-5-4-6-15(16)20-18(25)23-9-8-14(10-23)19-13(3)24/h4-7,14H,8-10H2,1-3H3,(H,19,24)(H,20,25)(H,21,22)
• InChIKey: IPYXPNNOINRBPI-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}-3-acetamidopyrrolidine-1-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfanyl]phenyl}-3-acetamidopyrrolidine-1-carboxamide
• 别名: 3-(acetylamino)-N-{2-[(3,5-dimethyl-1H-pyrazol-4-yl)thio]phenyl}pyrrolidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.300931
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.1174266
• LogD (pH = 7.4): 1.1186713
• Log P: 1.1186924
• 摩尔折射率: 105.464 cm^3
• 极化性: 39.02342 Å^3
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 1.17
• LOG S: -2.92
• 极化表面积: 90.12 Å^2
• 可自由旋转的化学键: 4