3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)-3-(propan-2-yl)urea

• ChemBase编号: 858111
• 分子式: C17H23FN4O
• 平均质量: 318.3891232
• 单一同位素质量: 318.1855896
• SMILES: C(=O)(N(Cc1cn(nc1)CC)C(C)C)Nc1c(cc(cc1)F)C
• Canonical SMILES: CCn1ncc(c1)CN(C(=O)Nc1ccc(cc1C)F)C(C)C
• InChI: InChI=1S/C17H23FN4O/c1-5-21-10-14(9-19-21)11-22(12(2)3)17(23)20-16-7-6-15(18)8-13(16)4/h6-10,12H,5,11H2,1-4H3,(H,20,23)
• InChIKey: PCLUHPLOYSHIHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1-ethyl-1H-pyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)-3-(propan-2-yl)urea
• IUPAC传统名: 3-[(1-ethylpyrazol-4-yl)methyl]-1-(4-fluoro-2-methylphenyl)-3-isopropylurea
• 别名: N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-N'-(4-fluoro-2-methylphenyl)-N-isopropylurea

理论计算性质

JChem

• Acid pKa: 13.852733
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.263335
• LogD (pH = 7.4): 3.2634091
• Log P: 3.2634103
• 摩尔折射率: 102.0807 cm^3
• 极化性: 33.30594 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.7
• LOG S: -3.83
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5