5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 479769
• 分子式: C14H14N4O2
• 平均质量: 270.28656
• 单一同位素质量: 270.11167571
• SMILES: c12c([nH]c(n1)c1cc3c(OCCO3)cc1)c(nn2C)C
• Canonical SMILES: Cc1nn(c2c1[nH]c(n2)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C14H14N4O2/c1-8-12-14(18(2)17-8)16-13(15-12)9-3-4-10-11(7-9)20-6-5-19-10/h3-4,7H,5-6H2,1-2H3,(H,15,16)
• InChIKey: OAVNITHOVKRHED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 5-(2,3-dihydro-1,4-benzodioxin-6-yl)-1,3-dimethyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 9.217744
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3330333
• LogD (pH = 7.4): 1.3614457
• Log P: 1.3676499
• 摩尔折射率: 94.7245 cm^3
• 极化性: 28.880817 Å^3
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -3.55
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 1