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

• ChemBase编号: 480353
• 分子式: C18H20N6O
• 平均质量: 336.391
• 单一同位素质量: 336.16985929
• SMILES: c12nc(c3c(nn(c3)CCO)C)[nH]c2cnn1C(c1ccccc1)C
• Canonical SMILES: OCCn1nc(c(c1)c1[nH]c2c(n1)n(nc2)C(c1ccccc1)C)C
• InChI: InChI=1S/C18H20N6O/c1-12-15(11-23(22-12)8-9-25)17-20-16-10-19-24(18(16)21-17)13(2)14-6-4-3-5-7-14/h3-7,10-11,13,25H,8-9H2,1-2H3,(H,20,21)
• InChIKey: LEUMWGKEEPXVDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-methyl-4-[1-(1-phenylethyl)-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-(1-phenylethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]pyrazol-1-yl}ethanol
• 别名: 2-{3-methyl-4-[1-(1-phenylethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-1H-pyrazol-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 8.752628
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.722809
• LogD (pH = 7.4): 1.7166818
• Log P: 1.7333236
• 摩尔折射率: 127.9942 cm^3
• 极化性: 37.048542 Å^3
• 极化表面积: 84.55 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.5
• 极化表面积: 84.55 Å^2
• 可自由旋转的化学键: 5