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

• ChemBase编号: 326487
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c12c([nH]c(n1)c1c(cc(c(c1)OC)SC)OC)c(nn2C(C)C)C
• Canonical SMILES: COc1cc(SC)c(cc1c1[nH]c2c(n1)n(nc2C)C(C)C)OC
• InChI: InChI=1S/C17H22N4O2S/c1-9(2)21-17-15(10(3)20-21)18-16(19-17)11-7-13(23-5)14(24-6)8-12(11)22-4/h7-9H,1-6H3,(H,18,19)
• InChIKey: HBCIIBCUHGFFHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.825865
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.925614
• LogD (pH = 7.4): 2.9265819
• Log P: 2.940775
• 摩尔折射率: 118.6198 cm^3
• 极化性: 38.188015 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: 3.34
• LOG S: -4.58
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 5