1-(2-fluorophenyl)-3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}urea

• ChemBase编号: 670168
• 分子式: C18H18FN5O
• 平均质量: 339.3668232
• 单一同位素质量: 339.14953844
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(F)cccc1)C)C)c1ncccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccn1)C)Nc1ccccc1F
• InChI: InChI=1S/C18H18FN5O/c1-12(22-18(25)23-16-8-4-3-7-15(16)19)14-11-21-24(13(14)2)17-9-5-6-10-20-17/h3-12H,1-2H3,(H2,22,23,25)
• InChIKey: WRMIRBNBYBRRCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-fluorophenyl)-3-{1-[5-methyl-1-(pyridin-2-yl)-1H-pyrazol-4-yl]ethyl}urea
• IUPAC传统名: 1-(2-fluorophenyl)-3-{1-[5-methyl-1-(pyridin-2-yl)pyrazol-4-yl]ethyl}urea
• 别名: N-(2-fluorophenyl)-N'-{1-[5-methyl-1-(2-pyridinyl)-1H-pyrazol-4-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.50091
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.0468745
• LogD (pH = 7.4): 3.0469675
• Log P: 3.0470018
• 摩尔折射率: 95.4102 cm^3
• 极化性: 34.726715 Å^3
• 极化表面积: 71.84 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: 4
• 质子供体: 2
• Log P: 2.76
• LOG S: -5.29
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4