3-(2,5-dichloropyridine-3-carbonyl)-1-[3-(trifluoromethyl)phenyl]urea

• ChemBase编号: 96707
• 分子式: C14H8Cl2F3N3O2
• 平均质量: 378.1334296
• 单一同位素质量: 376.99456653
• SMILES: N(C(=O)c1c(ncc(c1)Cl)Cl)C(=O)Nc1cc(ccc1)C(F)(F)F
• Canonical SMILES: O=C(NC(=O)c1cc(Cl)cnc1Cl)Nc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8Cl2F3N3O2/c15-8-5-10(11(16)20-6-8)12(23)22-13(24)21-9-3-1-2-7(4-9)14(17,18)19/h1-6H,(H2,21,22,23,24)
• InChIKey: JSFDDBHYBAIRAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-dichloropyridine-3-carbonyl)-1-[3-(trifluoromethyl)phenyl]urea
• IUPAC传统名: 3-(2,5-dichloropyridine-3-carbonyl)-1-[3-(trifluoromethyl)phenyl]urea
• 别名: N-[(2,5-dichloro-3-pyridyl)carbonyl]-N'-[3-(trifluoromethyl)phenyl]urea

登记号

• MDL号: MFCD00221422
• PubChem SID: 162083356
• PubChem CID: 2781948

理论计算性质

• Acid pKa: 6.782194
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.7867057
• LogD (pH = 7.4): 3.117015
• Log P: 3.808636
• 摩尔折射率: 84.3218 cm^3
• 极化性: 30.194733 Å^3
• 极化表面积: 71.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true