3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 732037
• 分子式: C15H20F3N3O
• 平均质量: 315.3340096
• 单一同位素质量: 315.15584694
• SMILES: C(c1cc(NC(=O)NCCC2N(CCC2)C)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cccc(c1)C(F)(F)F)NCCC1CCCN1C
• InChI: InChI=1S/C15H20F3N3O/c1-21-9-3-6-13(21)7-8-19-14(22)20-12-5-2-4-11(10-12)15(16,17)18/h2,4-5,10,13H,3,6-9H2,1H3,(H2,19,20,22)
• InChIKey: MLJFLXGOUXWVAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-[2-(1-methylpyrrolidin-2-yl)ethyl]-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[2-(1-methylpyrrolidin-2-yl)ethyl]-N'-[3-(trifluoromethyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.326923
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.80408156
• LogD (pH = 7.4): 0.62080824
• Log P: 2.523104
• 摩尔折射率: 80.5638 cm^3
• 极化性: 29.270163 Å^3
• 极化表面积: 44.37 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: 3.26
• LOG S: -4.28
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5