1-(1-cyclopropylethyl)-5-(3,5-difluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 771941
• 分子式: C15H14F2N4
• 平均质量: 288.2952664
• 单一同位素质量: 288.11865291
• SMILES: c12nc([nH]c2cnn1C(C1CC1)C)c1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(F)cc(c1)c1[nH]c2c(n1)n(nc2)C(C1CC1)C
• InChI: InChI=1S/C15H14F2N4/c1-8(9-2-3-9)21-15-13(7-18-21)19-14(20-15)10-4-11(16)6-12(17)5-10/h4-9H,2-3H2,1H3,(H,19,20)
• InChIKey: AEDRZERQTSWRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropylethyl)-5-(3,5-difluorophenyl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(1-cyclopropylethyl)-5-(3,5-difluorophenyl)-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(1-cyclopropylethyl)-5-(3,5-difluorophenyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.163479
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1836991
• LogD (pH = 7.4): 3.1989124
• Log P: 3.2057033
• 摩尔折射率: 95.9692 cm^3
• 极化性: 28.791998 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.09
• LOG S: -4.79
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 3