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

• ChemBase编号: 424431
• 分子式: C14H17F4N3O
• 平均质量: 319.2978928
• 单一同位素质量: 319.13077506
• SMILES: c1(C(F)(F)F)c(c(NC(=O)NCCN2CCCC2)ccc1)F
• Canonical SMILES: O=C(Nc1cccc(c1F)C(F)(F)F)NCCN1CCCC1
• InChI: InChI=1S/C14H17F4N3O/c15-12-10(14(16,17)18)4-3-5-11(12)20-13(22)19-6-9-21-7-1-2-8-21/h3-5H,1-2,6-9H2,(H2,19,20,22)
• InChIKey: SHSWZPZIHRCGLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.5460792
• 摩尔折射率: 76.2446 cm^3
• 极化性: 27.280254 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
• Acid pKa: 11.432496
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -0.29484928
• LogD (pH = 7.4): 1.4628773

Provided by Chembridge

• Log P: 3.3
• LOG S: -4.35
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 2