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

• ChemBase编号: 860878
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c12c([nH]c(n1)c1cc(OCCO)ccc1)c(nn2C1CCCCC1)C
• Canonical SMILES: OCCOc1cccc(c1)c1[nH]c2c(n1)n(nc2C)C1CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-13-17-19(23(22-13)15-7-3-2-4-8-15)21-18(20-17)14-6-5-9-16(12-14)25-11-10-24/h5-6,9,12,15,24H,2-4,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: RBMTVSXIQTYEGT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1395035
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.7784297
• LogD (pH = 7.4): 2.7987833
• Log P: 2.8060145
• 摩尔折射率: 117.5368 cm^3
• 极化性: 38.032913 Å^3
• 极化表面积: 75.96 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: 3.96
• LOG S: -5.06
• 极化表面积: 75.96 Å^2
• 可自由旋转的化学键: 5