5-(3-fluoro-2-methylphenyl)-3-methyl-1-(propan-2-yl)-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 757854
• 分子式: C15H17FN4
• 平均质量: 272.3206832
• 单一同位素质量: 272.14372478
• SMILES: c12c([nH]c(n1)c1c(c(F)ccc1)C)c(nn2C(C)C)C
• Canonical SMILES: Cc1c(F)cccc1c1nc2c([nH]1)c(nn2C(C)C)C
• InChI: InChI=1S/C15H17FN4/c1-8(2)20-15-13(10(4)19-20)17-14(18-15)11-6-5-7-12(16)9(11)3/h5-8H,1-4H3,(H,17,18)
• InChIKey: WARGUKWTWACGHG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141478
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2562814
• LogD (pH = 7.4): 3.2768211
• Log P: 3.2840235
• 摩尔折射率: 98.1921 cm^3
• 极化性: 29.672491 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: 3.97
• LOG S: -4.58
• 极化表面积: 46.5 Å^2
• 可自由旋转的化学键: 2