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

• ChemBase编号: 409684
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(c(c(cn1)C(NC(=O)Nc1c(F)cccc1)C)C)c1c(C)cccc1
• Canonical SMILES: O=C(NC(c1cnn(c1C)c1ccccc1C)C)Nc1ccccc1F
• InChI: InChI=1S/C20H21FN4O/c1-13-8-4-7-11-19(13)25-15(3)16(12-22-25)14(2)23-20(26)24-18-10-6-5-9-17(18)21/h4-12,14H,1-3H3,(H2,23,24,26)
• InChIKey: PCONAGQBNHRCCA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 4.1836042
• Log P: 4.183638
• 摩尔折射率: 102.2948 cm^3
• 极化性: 38.02814 Å^3
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 11.500911
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.183544

Provided by Chembridge

• Log P: 3.94
• LOG S: -6.11
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 2