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

• ChemBase编号: 703071
• 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)C)CC(C)C)Nc1cc(c(cc1)F)C
• Canonical SMILES: CC(CN(C(=O)Nc1ccc(c(c1)C)F)Cc1cnn(c1)C)C
• InChI: InChI=1S/C17H23FN4O/c1-12(2)9-22(11-14-8-19-21(4)10-14)17(23)20-15-5-6-16(18)13(3)7-15/h5-8,10,12H,9,11H2,1-4H3,(H,20,23)
• InChIKey: WBMSCKZIHHMPDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluoro-3-methylphenyl)-3-[(1-methyl-1H-pyrazol-4-yl)methyl]-3-(2-methylpropyl)urea
• IUPAC传统名: 1-(4-fluoro-3-methylphenyl)-3-(2-methylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]urea
• 别名: N'-(4-fluoro-3-methylphenyl)-N-isobutyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.693519
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.3774421
• LogD (pH = 7.4): 3.3775213
• Log P: 3.3775225
• 摩尔折射率: 101.9089 cm^3
• 极化性: 33.306942 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