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

• ChemBase编号: 765161
• 分子式: C18H17F3N6O
• 平均质量: 390.3623896
• 单一同位素质量: 390.14159385
• SMILES: c12nc(c3c(nn(c3)CCO)C)[nH]c1cnn2Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: OCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2)Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C18H17F3N6O/c1-11-13(10-26(25-11)6-7-28)16-23-15-8-22-27(17(15)24-16)9-12-4-2-3-5-14(12)18(19,20)21/h2-5,8,10,28H,6-7,9H2,1H3,(H,23,24)
• InChIKey: BTNPJASPOORNKR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.760001
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1836221
• LogD (pH = 7.4): 2.1782205
• Log P: 2.194597
• 摩尔折射率: 129.5491 cm^3
• 极化性: 36.2814 Å^3
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.73
• LOG S: -4.38
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5