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

• ChemBase编号: 747244
• 分子式: C15H18F2N4O2
• 平均质量: 324.3258264
• 单一同位素质量: 324.13978228
• SMILES: n1(nccc1CCNC(=O)Nc1c(cc(OC(F)F)cc1)C)C
• Canonical SMILES: O=C(Nc1ccc(cc1C)OC(F)F)NCCc1ccnn1C
• InChI: InChI=1S/C15H18F2N4O2/c1-10-9-12(23-14(16)17)3-4-13(10)20-15(22)18-7-5-11-6-8-19-21(11)2/h3-4,6,8-9,14H,5,7H2,1-2H3,(H2,18,20,22)
• InChIKey: CCYQGBMBBDHZFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.231027
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5157707
• LogD (pH = 7.4): 2.5158875
• Log P: 2.5158892
• 摩尔折射率: 94.2666 cm^3
• 极化性: 30.181297 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.53
• LOG S: -2.87
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6