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

• ChemBase编号: 333173
• 分子式: C15H18ClFN4O
• 平均质量: 324.7810232
• 单一同位素质量: 324.11531712
• SMILES: c1(n(ccn1)CCC)CNC(=O)Nc1c(cc(c(c1)C)F)Cl
• Canonical SMILES: CCCn1ccnc1CNC(=O)Nc1cc(C)c(cc1Cl)F
• InChI: InChI=1S/C15H18ClFN4O/c1-3-5-21-6-4-18-14(21)9-19-15(22)20-13-7-10(2)12(17)8-11(13)16/h4,6-8H,3,5,9H2,1-2H3,(H2,19,20,22)
• InChIKey: QDIBMMMSOZVTDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.310215
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6075664
• LogD (pH = 7.4): 3.12666
• Log P: 3.1434307
• 摩尔折射率: 85.6205 cm^3
• 极化性: 31.579275 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: 2.94
• LOG S: -4.08
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5