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

• ChemBase编号: 554136
• 分子式: C16H20F2N4O2
• 平均质量: 338.3524064
• 单一同位素质量: 338.15543234
• SMILES: c1(cn(nc1)C)C(NC(=O)Nc1c(cc(OC(F)F)cc1)C)CC
• Canonical SMILES: CCC(c1cnn(c1)C)NC(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C16H20F2N4O2/c1-4-13(11-8-19-22(3)9-11)20-16(23)21-14-6-5-12(7-10(14)2)24-15(17)18/h5-9,13,15H,4H2,1-3H3,(H2,20,21,23)
• InChIKey: SXZHJQJGEUSIFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.161453
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.4749494
• LogD (pH = 7.4): 3.4750247
• Log P: 3.4750257
• 摩尔折射率: 98.4665 cm^3
• 极化性: 31.999172 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: 1.99
• LOG S: -3.37
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6