1-ethyl-5-methyl-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H-pyrazolo[3,4-d]imidazol-5-yl)-1H-pyrazole

• ChemBase编号: 581644
• 分子式: C18H17F3N6
• 平均质量: 374.3629896
• 单一同位素质量: 374.14667923
• SMILES: c12nc(c3c(n(nc3)CC)C)[nH]c1cnn2Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCn1ncc(c1C)c1[nH]c2c(n1)n(nc2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C18H17F3N6/c1-3-26-11(2)13(8-22-26)16-24-15-9-23-27(17(15)25-16)10-12-6-4-5-7-14(12)18(19,20)21/h4-9H,3,10H2,1-2H3,(H,24,25)
• InChIKey: HLECFTDZGVAHDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-5-methyl-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-1H,4H-pyrazolo[3,4-d]imidazol-5-yl)-1H-pyrazole
• IUPAC传统名: 1-ethyl-5-methyl-4-(1-{[2-(trifluoromethyl)phenyl]methyl}-4H-pyrazolo[3,4-d]imidazol-5-yl)pyrazole
• 别名: 5-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-1-[2-(trifluoromethyl)benzyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.841104
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2977545
• LogD (pH = 7.4): 3.2960203
• Log P: 3.309698
• 摩尔折射率: 128.5636 cm^3
• 极化性: 35.60335 Å^3
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.96
• LOG S: -5.31
• 极化表面积: 64.32 Å^2
• 可自由旋转的化学键: 4