5-(2-chloro-6-fluorophenyl)-3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 554707
• 分子式: C14H14ClFN4
• 平均质量: 292.7391632
• 单一同位素质量: 292.08910237
• SMILES: c12c([nH]c(n1)c1c(Cl)cccc1F)c(nn2C(C)C)C
• Canonical SMILES: Fc1cccc(c1c1nc2c([nH]1)c(nn2C(C)C)C)Cl
• InChI: InChI=1S/C14H14ClFN4/c1-7(2)20-14-12(8(3)19-20)17-13(18-14)11-9(15)5-4-6-10(11)16/h4-7H,1-3H3,(H,17,18)
• InChIKey: XCXSRIQWFUORNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-6-fluorophenyl)-3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2-chloro-6-fluorophenyl)-1-isopropyl-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2-chloro-6-fluorophenyl)-1-isopropyl-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.444399
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.366155
• LogD (pH = 7.4): 3.3417828
• Log P: 3.374647
• 摩尔折射率: 97.9557 cm^3
• 极化性: 29.817717 Å^3
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.23
• LOG S: -4.95
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2