1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea

• ChemBase编号: 407231
• 分子式: C12H13F4N3O
• 平均质量: 291.2447328
• 单一同位素质量: 291.09947493
• SMILES: C(c1cc(NC(=O)N[C@@H]2CCNC2)c(cc1)F)(F)(F)F
• Canonical SMILES: O=C(Nc1cc(ccc1F)C(F)(F)F)N[C@H]1CNCC1
• InChI: InChI=1S/C12H13F4N3O/c13-9-2-1-7(12(14,15)16)5-10(9)19-11(20)18-8-3-4-17-6-8/h1-2,5,8,17H,3-4,6H2,(H2,18,19,20)/t8-/m1/s1
• InChIKey: PFBQGNMBRIJWGF-MRVPVSSYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• IUPAC传统名: 1-[2-fluoro-5-(trifluoromethyl)phenyl]-3-[(3R)-pyrrolidin-3-yl]urea
• 别名: N-[2-fluoro-5-(trifluoromethyl)phenyl]-N'-[(3R)-pyrrolidin-3-yl]urea

理论计算性质

JChem

• Acid pKa: 11.4523325
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): -1.5273428
• LogD (pH = 7.4): -1.1041175
• Log P: 1.4717664
• 摩尔折射率: 65.9755 cm^3
• 极化性: 23.68647 Å^3
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 2.35
• LOG S: -3.33
• 极化表面积: 53.16 Å^2
• 可自由旋转的化学键: 3