1-(2-chloro-4-fluoro-5-methylphenyl)-3-[1-(1H-imidazol-1-yl)butan-2-yl]urea

• ChemBase编号: 637876
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: C(=O)(Nc1c(cc(c(c1)C)F)Cl)NC(Cn1cncc1)CC
• Canonical SMILES: CCC(Cn1cncc1)NC(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN4O/c1-3-11(8-21-5-4-18-9-21)19-15(22)20-14-6-10(2)13(17)7-12(14)16/h4-7,9,11H,3,8H2,1-2H3,(H2,19,20,22)
• InChIKey: ZRUKEBDFCTYEBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[1-(1H-imidazol-1-yl)butan-2-yl]urea
• IUPAC传统名: 1-(2-chloro-4-fluoro-5-methylphenyl)-3-[1-(imidazol-1-yl)butan-2-yl]urea
• 别名: N-(2-chloro-4-fluoro-5-methylphenyl)-N'-[1-(1H-imidazol-1-ylmethyl)propyl]urea

理论计算性质

JChem

• Acid pKa: 12.3225765
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6758149
• LogD (pH = 7.4): 3.140179
• Log P: 3.207279
• 摩尔折射率: 85.4401 cm^3
• 极化性: 31.65755 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: 2.84
• LOG S: -3.99
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5