1-cyclopentyl-5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 522761
• 分子式: C18H22N4O2S
• 平均质量: 358.45788
• 单一同位素质量: 358.14634696
• SMILES: c12nc(c3c(cc(c(c3)OC)SC)OC)[nH]c1cnn2C1CCCC1
• Canonical SMILES: COc1cc(SC)c(cc1c1[nH]c2c(n1)n(nc2)C1CCCC1)OC
• InChI: InChI=1S/C18H22N4O2S/c1-23-14-9-16(25-3)15(24-2)8-12(14)17-20-13-10-19-22(18(13)21-17)11-6-4-5-7-11/h8-11H,4-7H2,1-3H3,(H,20,21)
• InChIKey: IWADILWEAHKZGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 1-cyclopentyl-5-[2,5-dimethoxy-4-(methylsulfanyl)phenyl]-4H-pyrazolo[3,4-d]imidazole
• 别名: 1-cyclopentyl-5-[2,5-dimethoxy-4-(methylthio)phenyl]-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 8.944896
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.376558
• LogD (pH = 7.4): 3.379847
• Log P: 3.3907237
• 摩尔折射率: 121.2741 cm^3
• 极化性: 39.380928 Å^3
• 极化表面积: 64.96 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: 1
• Log P: 3.71
• LOG S: -4.98
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5