3-[2-(pyrrolidin-1-yl)ethyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea

• ChemBase编号: 595983
• 分子式: C14H18F3N3OS
• 平均质量: 333.3724296
• 单一同位素质量: 333.11226787
• SMILES: C(Sc1ccc(NC(=O)NCCN2CCCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(Nc1ccc(cc1)SC(F)(F)F)NCCN1CCCC1
• InChI: InChI=1S/C14H18F3N3OS/c15-14(16,17)22-12-5-3-11(4-6-12)19-13(21)18-7-10-20-8-1-2-9-20/h3-6H,1-2,7-10H2,(H2,18,19,21)
• InChIKey: WRTQJKYSWIIFGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(pyrrolidin-1-yl)ethyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• IUPAC传统名: 3-[2-(pyrrolidin-1-yl)ethyl]-1-{4-[(trifluoromethyl)sulfanyl]phenyl}urea
• 别名: N-(2-pyrrolidin-1-ylethyl)-N'-{4-[(trifluoromethyl)thio]phenyl}urea

理论计算性质

JChem

• Acid pKa: 13.198085
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.6140788
• LogD (pH = 7.4): 2.36431
• Log P: 3.4942548
• 摩尔折射率: 83.04 cm^3
• 极化性: 30.52624 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.21
• LOG S: -4.37
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 6