N-{[3-(difluoromethoxy)phenyl]methyl}-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 645958
• 分子式: C18H20F2N4O
• 平均质量: 346.3744064
• 单一同位素质量: 346.16051772
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCc1cc(OC(F)F)ccc1)CC
• Canonical SMILES: CCc1cc(NCc2cccc(c2)OC(F)F)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H20F2N4O/c1-4-14-9-16(24-17(22-14)11(2)12(3)23-24)21-10-13-6-5-7-15(8-13)25-18(19)20/h5-9,18,21H,4,10H2,1-3H3
• InChIKey: OZOHPTOGPFLHBD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-(difluoromethoxy)phenyl]methyl}-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[3-(difluoromethoxy)phenyl]methyl}-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[3-(difluoromethoxy)benzyl]-5-ethyl-2,3-dimethylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1849794
• LogD (pH = 7.4): 4.1852956
• Log P: 4.1852994
• 摩尔折射率: 103.1565 cm^3
• 极化性: 34.051964 Å^3
• 极化表面积: 51.45 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: 1
• Log P: 4.21
• LOG S: -5.32
• 极化表面积: 51.45 Å^2
• 可自由旋转的化学键: 6