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

• ChemBase编号: 828739
• 分子式: C17H22F2N4O2
• 平均质量: 352.3789864
• 单一同位素质量: 352.1710824
• SMILES: n1(nc(cc1C)C)CC(NC(=O)Nc1c(cc(OC(F)F)cc1)C)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NC(=O)Nc1ccc(cc1C)OC(F)F
• InChI: InChI=1S/C17H22F2N4O2/c1-10-7-14(25-16(18)19)5-6-15(10)21-17(24)20-12(3)9-23-13(4)8-11(2)22-23/h5-8,12,16H,9H2,1-4H3,(H2,20,21,24)
• InChIKey: VJGRTECLVNIPJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.191012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3577206
• LogD (pH = 7.4): 3.360645
• Log P: 3.3606825
• 摩尔折射率: 103.1601 cm^3
• 极化性: 33.75148 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: 2.92
• LOG S: -4.26
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6