3-({5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine

• ChemBase编号: 681377
• 分子式: C19H19N5O2S
• 平均质量: 381.45146
• 单一同位素质量: 381.12594587
• SMILES: c12nc(c3c(cc(c(c3)OC)SC)OC)[nH]c1cnn2Cc1cnccc1
• Canonical SMILES: COc1cc(SC)c(cc1c1[nH]c2c(n1)n(nc2)Cc1cccnc1)OC
• InChI: InChI=1S/C19H19N5O2S/c1-25-15-8-17(27-3)16(26-2)7-13(15)18-22-14-10-21-24(19(14)23-18)11-12-5-4-6-20-9-12/h4-10H,11H2,1-3H3,(H,22,23)
• InChIKey: WVJMLIHCAHCIBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-4H-pyrazolo[3,4-d]imidazol-1-yl}methyl)pyridine
• 别名: 5-[2,5-dimethoxy-4-(methylthio)phenyl]-1-(pyridin-3-ylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.942175
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.391218
• LogD (pH = 7.4): 2.5297518
• Log P: 2.5428224
• 摩尔折射率: 127.3166 cm^3
• 极化性: 41.437824 Å^3
• 极化表面积: 77.85 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: 5
• 质子供体: 1
• Log P: 2.51
• LOG S: -2.82
• 极化表面积: 77.85 Å^2
• 可自由旋转的化学键: 9