5-(2,3-dihydro-1-benzofuran-7-carbonyl)-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 621889
• 分子式: C21H18FN3O2
• 平均质量: 363.3849232
• 单一同位素质量: 363.13830505
• SMILES: c12c(n[nH]c2CCN(C(=O)c2c3OCCc3ccc2)C1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc2c1OCC2
• InChI: InChI=1S/C21H18FN3O2/c22-15-5-1-4-14(11-15)19-17-12-25(9-7-18(17)23-24-19)21(26)16-6-2-3-13-8-10-27-20(13)16/h1-6,11H,7-10,12H2,(H,23,24)
• InChIKey: AMMJSHZZAJGMRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-3-(3-fluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1-benzofuran-7-carbonyl)-3-(3-fluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,3-dihydro-1-benzofuran-7-ylcarbonyl)-3-(3-fluorophenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.007941
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0889995
• LogD (pH = 7.4): 3.0890772
• Log P: 3.0890784
• 摩尔折射率: 101.2807 cm^3
• 极化性: 38.506306 Å^3
• 极化表面积: 58.22 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: 3.59
• LOG S: -4.92
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2