1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 346620
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: c1(c([nH]nc1C)C)CNC(=O)Nc1c(cc(OC(F)F)cc1)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H18F2N4O2/c1-8-6-11(23-14(16)17)4-5-13(8)19-15(22)18-7-12-9(2)20-21-10(12)3/h4-6,14H,7H2,1-3H3,(H,20,21)(H2,18,19,22)
• InChIKey: WWUQXPQXMNMRRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-[4-(difluoromethoxy)-2-methylphenyl]-3-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea
• 别名: N-[4-(difluoromethoxy)-2-methylphenyl]-N'-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 3
• Log P: 2.19
• LOG S: -3.44
• 极化表面积: 79.04 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.133308
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.7403579
• LogD (pH = 7.4): 2.7431479
• Log P: 2.7431836
• 摩尔折射率: 84.0489 cm^3
• 极化性: 30.106672 Å^3
• 极化表面积: 79.04 Å^2
• 可自由旋转的化学键: 5