1-(1-cyclopropylethyl)-5-(2-fluoro-6-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 557869
• 分子式: C17H19FN4O
• 平均质量: 314.3573632
• 单一同位素质量: 314.15428947
• SMILES: c12c([nH]c(n2)c2c(F)cccc2OC)c(nn1C(C1CC1)C)C
• Canonical SMILES: COc1cccc(c1c1nc2c([nH]1)c(nn2C(C1CC1)C)C)F
• InChI: InChI=1S/C17H19FN4O/c1-9-15-17(22(21-9)10(2)11-7-8-11)20-16(19-15)14-12(18)5-4-6-13(14)23-3/h4-6,10-11H,7-8H2,1-3H3,(H,19,20)
• InChIKey: LPQVGHQXKANCSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclopropylethyl)-5-(2-fluoro-6-methoxyphenyl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-(1-cyclopropylethyl)-5-(2-fluoro-6-methoxyphenyl)-3-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-(1-cyclopropylethyl)-5-(2-fluoro-6-methoxyphenyl)-3-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.387508
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.029299
• LogD (pH = 7.4): 2.9995112
• Log P: 3.0367002
• 摩尔折射率: 106.8075 cm^3
• 极化性: 33.39677 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: 3.74
• LOG S: -4.69
• 极化表面积: 55.73 Å^2
• 可自由旋转的化学键: 8