1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea

• ChemBase编号: 475081
• 分子式: C15H16F4N4O2
• 平均质量: 360.3067528
• 单一同位素质量: 360.12093865
• SMILES: C(=O)(Nc1cc(C(F)(F)F)cc(c1)F)N(Cc1n(ccn1)C)CCO
• Canonical SMILES: OCCN(C(=O)Nc1cc(F)cc(c1)C(F)(F)F)Cc1nccn1C
• InChI: InChI=1S/C15H16F4N4O2/c1-22-3-2-20-13(22)9-23(4-5-24)14(25)21-12-7-10(15(17,18)19)6-11(16)8-12/h2-3,6-8,24H,4-5,9H2,1H3,(H,21,25)
• InChIKey: DFDOUWZCROPUOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]urea
• IUPAC传统名: 1-[3-fluoro-5-(trifluoromethyl)phenyl]-3-(2-hydroxyethyl)-3-[(1-methylimidazol-2-yl)methyl]urea
• 别名: N'-[3-fluoro-5-(trifluoromethyl)phenyl]-N-(2-hydroxyethyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 12.622864
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0099418
• LogD (pH = 7.4): 1.5404273
• Log P: 1.5580568
• 摩尔折射率: 83.6646 cm^3
• 极化性: 29.880812 Å^3
• 极化表面积: 70.39 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: 3
• 质子供体: 2
• Log P: 2.06
• LOG S: -3.59
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 6