4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methylphenol

• ChemBase编号: 722837
• 分子式: C16H14N4O2
• 平均质量: 294.30796
• 单一同位素质量: 294.11167571
• SMILES: c12nc([nH]c1cnn2Cc1occc1)c1cc(c(cc1)O)C
• Canonical SMILES: Oc1ccc(cc1C)c1[nH]c2c(n1)n(nc2)Cc1ccco1
• InChI: InChI=1S/C16H14N4O2/c1-10-7-11(4-5-14(10)21)15-18-13-8-17-20(16(13)19-15)9-12-3-2-6-22-12/h2-8,21H,9H2,1H3,(H,18,19)
• InChIKey: VGFPWVJPEYCRMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(furan-2-ylmethyl)-1H,4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methylphenol
• IUPAC传统名: 4-[1-(furan-2-ylmethyl)-4H-pyrazolo[3,4-d]imidazol-5-yl]-2-methylphenol
• 别名: 4-[1-(2-furylmethyl)-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl]-2-methylphenol

理论计算性质

JChem

• Acid pKa: 9.273012
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.685476
• LogD (pH = 7.4): 2.7120848
• Log P: 2.717723
• 摩尔折射率: 103.2012 cm^3
• 极化性: 31.63653 Å^3
• 极化表面积: 79.87 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.43
• LOG S: -3.7
• 极化表面积: 79.87 Å^2
• 可自由旋转的化学键: 3