3-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-fluoro-5-methylphenyl)-3-methylurea

• ChemBase编号: 592297
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: C(=O)(Nc1c(ccc(c1)C)F)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)Nc1cc(C)ccc1F)C
• InChI: InChI=1S/C15H19FN4O/c1-4-20-8-7-17-14(20)10-19(3)15(21)18-13-9-11(2)5-6-12(13)16/h5-9H,4,10H2,1-3H3,(H,18,21)
• InChIKey: OAUHROUCGUUXEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-imidazol-2-yl)methyl]-1-(2-fluoro-5-methylphenyl)-3-methylurea
• IUPAC传统名: 3-[(1-ethylimidazol-2-yl)methyl]-1-(2-fluoro-5-methylphenyl)-3-methylurea
• 别名: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N'-(2-fluoro-5-methylphenyl)-N-methylurea

理论计算性质

JChem

• Acid pKa: 11.410883
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.7066989
• LogD (pH = 7.4): 2.2238722
• Log P: 2.2405398
• 摩尔折射率: 81.1884 cm^3
• 极化性: 29.644695 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.73
• LOG S: -2.79
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4