1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

• ChemBase编号: 745111
• 分子式: C16H18F4N4O
• 平均质量: 358.3339328
• 单一同位素质量: 358.1416741
• SMILES: c1(n(ccn1)C)C(NC(=O)Nc1c(C(F)(F)F)cccc1F)C(C)C
• Canonical SMILES: O=C(NC(c1nccn1C)C(C)C)Nc1c(F)cccc1C(F)(F)F
• InChI: InChI=1S/C16H18F4N4O/c1-9(2)12(14-21-7-8-24(14)3)22-15(25)23-13-10(16(18,19)20)5-4-6-11(13)17/h4-9,12H,1-3H3,(H2,22,23,25)
• InChIKey: YHXBXMNJYLSOOA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea
• IUPAC传统名: 1-[2-fluoro-6-(trifluoromethyl)phenyl]-3-[2-methyl-1-(1-methylimidazol-2-yl)propyl]urea
• 别名: N-[2-fluoro-6-(trifluoromethyl)phenyl]-N'-[2-methyl-1-(1-methyl-1H-imidazol-2-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 10.842117
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9744775
• LogD (pH = 7.4): 3.4657443
• Log P: 3.4807422
• 摩尔折射率: 85.9651 cm^3
• 极化性: 30.968895 Å^3
• 极化表面积: 58.95 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: 3.13
• LOG S: -4.49
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5