2-chloro-6-methoxy-4-{1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol

• ChemBase编号: 523309
• 分子式: C17H15ClN4O3
• 平均质量: 358.779
• 单一同位素质量: 358.08326804
• SMILES: c12nc([nH]c1cnn2Cc1oc(cc1)C)c1cc(c(c(c1)OC)O)Cl
• Canonical SMILES: COc1cc(cc(c1O)Cl)c1nc2c([nH]1)cnn2Cc1ccc(o1)C
• InChI: InChI=1S/C17H15ClN4O3/c1-9-3-4-11(25-9)8-22-17-13(7-19-22)20-16(21-17)10-5-12(18)15(23)14(6-10)24-2/h3-7,23H,8H2,1-2H3,(H,20,21)
• InChIKey: QCIZTVSQLJDQLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-6-methoxy-4-{1-[(5-methylfuran-2-yl)methyl]-1H,4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• IUPAC传统名: 2-chloro-6-methoxy-4-{1-[(5-methylfuran-2-yl)methyl]-4H-pyrazolo[3,4-d]imidazol-5-yl}phenol
• 别名: 2-chloro-6-methoxy-4-{1-[(5-methyl-2-furyl)methyl]-1,4-dihydroimidazo[4,5-c]pyrazol-5-yl}phenol

理论计算性质

JChem

• Acid pKa: 8.16046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.8227131
• LogD (pH = 7.4): 2.7808666
• Log P: 2.8502364
• 摩尔折射率: 114.5777 cm^3
• 极化性: 36.0834 Å^3
• 极化表面积: 89.1 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: 2
• Log P: 3.81
• LOG S: -5.07
• 极化表面积: 89.1 Å^2
• 可自由旋转的化学键: 4