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

• ChemBase编号: 587502
• 分子式: C21H17F2N3O2
• 平均质量: 381.3753864
• 单一同位素质量: 381.12888324
• SMILES: c12c(n[nH]c2CCN(C(=O)C2Oc3c(C2)cccc3)C1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccc(c(c1)F)F)C1Cc2c(O1)cccc2
• InChI: InChI=1S/C21H17F2N3O2/c22-15-6-5-13(9-16(15)23)20-14-11-26(8-7-17(14)24-25-20)21(27)19-10-12-3-1-2-4-18(12)28-19/h1-6,9,19H,7-8,10-11H2,(H,24,25)
• InChIKey: DHCORLXHWXXPSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.027758
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.2640517
• LogD (pH = 7.4): 3.2641358
• Log P: 3.264137
• 摩尔折射率: 100.0708 cm^3
• 极化性: 38.478985 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: 2.96
• LOG S: -5.08
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 2