methyl 4-[5-(furan-3-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]benzoate

• ChemBase编号: 340336
• 分子式: C17H14N4O3
• 平均质量: 322.31806
• 单一同位素质量: 322.10659033
• SMILES: c12c([nH]c(n1)c1cocc1)c(nn2c1ccc(C(=O)OC)cc1)C
• Canonical SMILES: COC(=O)c1ccc(cc1)n1nc(c2c1nc([nH]2)c1cocc1)C
• InChI: InChI=1S/C17H14N4O3/c1-10-14-16(19-15(18-14)12-7-8-24-9-12)21(20-10)13-5-3-11(4-6-13)17(22)23-2/h3-9H,1-2H3,(H,18,19)
• InChIKey: PQHTZWBRYDOKOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[5-(furan-3-yl)-3-methyl-1H,4H-pyrazolo[3,4-d]imidazol-1-yl]benzoate
• IUPAC传统名: methyl 4-[5-(furan-3-yl)-3-methyl-4H-pyrazolo[3,4-d]imidazol-1-yl]benzoate
• 别名: methyl 4-[5-(3-furyl)-3-methylimidazo[4,5-c]pyrazol-1(4H)-yl]benzoate

理论计算性质

JChem

• Acid pKa: 8.689015
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6472833
• LogD (pH = 7.4): 2.6370454
• Log P: 2.6561983
• 摩尔折射率: 97.7641 cm^3
• 极化性: 34.376514 Å^3
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.92
• LOG S: -4.89
• 极化表面积: 85.94 Å^2
• 可自由旋转的化学键: 4