3-cyclopropyl-5-[2-(difluoromethoxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 674070
• 分子式: C15H14F2N4O
• 平均质量: 304.2946664
• 单一同位素质量: 304.11356753
• SMILES: c12c(nc([nH]2)c2c(OC(F)F)cccc2)n(nc1C1CC1)C
• Canonical SMILES: FC(Oc1ccccc1c1[nH]c2c(n1)n(nc2C1CC1)C)F
• InChI: InChI=1S/C15H14F2N4O/c1-21-14-12(11(20-21)8-6-7-8)18-13(19-14)9-4-2-3-5-10(9)22-15(16)17/h2-5,8,15H,6-7H2,1H3,(H,18,19)
• InChIKey: YYQZBHUDBMINJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-[2-(difluoromethoxy)phenyl]-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-5-[2-(difluoromethoxy)phenyl]-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-cyclopropyl-5-[2-(difluoromethoxy)phenyl]-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.790665
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3870926
• LogD (pH = 7.4): 3.3880367
• Log P: 3.4034004
• 摩尔折射率: 97.6384 cm^3
• 极化性: 29.497265 Å^3
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.09
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 3