3-(2-fluorophenyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 346640
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c12c(n[nH]c1CCN(C2)Cc1c(cc2c(c1)OCO2)OC)c1c(F)cccc1
• Canonical SMILES: COc1cc2OCOc2cc1CN1CCc2c(C1)c(n[nH]2)c1ccccc1F
• InChI: InChI=1S/C21H20FN3O3/c1-26-18-9-20-19(27-12-28-20)8-13(18)10-25-7-6-17-15(11-25)21(24-23-17)14-4-2-3-5-16(14)22/h2-5,8-9H,6-7,10-12H2,1H3,(H,23,24)
• InChIKey: MLBRPSNVFIEBTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-fluorophenyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 3-(2-fluorophenyl)-5-[(6-methoxy-2H-1,3-benzodioxol-5-yl)methyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 3-(2-fluorophenyl)-5-[(6-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.069689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0607991
• LogD (pH = 7.4): 3.231247
• Log P: 3.3158276
• 摩尔折射率: 103.4089 cm^3
• 极化性: 40.395584 Å^3
• 极化表面积: 59.61 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: 3.79
• LOG S: -4.21
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 4