3-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1-(thiophen-2-yl)urea

• ChemBase编号: 605052
• 分子式: C17H16F3N3O2S
• 平均质量: 383.3880496
• 单一同位素质量: 383.09153243
• SMILES: N1(C(=O)CC(NC(=O)Nc2sccc2)C1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(Nc1cccs1)NC1CN(C(=O)C1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C17H16F3N3O2S/c18-17(19,20)13-5-2-1-4-11(13)9-23-10-12(8-15(23)24)21-16(25)22-14-6-3-7-26-14/h1-7,12H,8-10H2,(H2,21,22,25)
• InChIKey: IZAYPTBAQQWWKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1-(thiophen-2-yl)urea
• IUPAC传统名: 3-(5-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}pyrrolidin-3-yl)-1-(thiophen-2-yl)urea
• 别名: N-{5-oxo-1-[2-(trifluoromethyl)benzyl]-3-pyrrolidinyl}-N'-2-thienylurea

理论计算性质

JChem

• Acid pKa: 10.779382
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.8934917
• LogD (pH = 7.4): 2.8933218
• Log P: 2.893494
• 摩尔折射率: 91.4472 cm^3
• 极化性: 33.672863 Å^3
• 极化表面积: 61.44 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: 2
• 质子供体: 2
• Log P: 3.66
• LOG S: -4.32
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 4