3-cyclopropyl-5-(furan-2-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole

• ChemBase编号: 542484
• 分子式: C12H12N4O
• 平均质量: 228.24988
• 单一同位素质量: 228.10111102
• SMILES: c12c(nc([nH]2)c2occc2)n(nc1C1CC1)C
• Canonical SMILES: Cn1nc(c2c1nc([nH]2)c1ccco1)C1CC1
• InChI: InChI=1S/C12H12N4O/c1-16-12-10(9(15-16)7-4-5-7)13-11(14-12)8-3-2-6-17-8/h2-3,6-7H,4-5H2,1H3,(H,13,14)
• InChIKey: DLUXVGRDCPECKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-5-(furan-2-yl)-1-methyl-1H,4H-pyrazolo[3,4-d]imidazole
• IUPAC传统名: 3-cyclopropyl-5-(furan-2-yl)-1-methyl-4H-pyrazolo[3,4-d]imidazole
• 别名: 3-cyclopropyl-5-(2-furyl)-1-methyl-1,4-dihydroimidazo[4,5-c]pyrazole

理论计算性质

JChem

• Acid pKa: 7.7556324
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6904382
• LogD (pH = 7.4): 1.5587419
• Log P: 1.6945602
• 摩尔折射率: 83.5572 cm^3
• 极化性: 24.410301 Å^3
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -3.1
• 极化表面积: 59.64 Å^2
• 可自由旋转的化学键: 2