3-{2-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 724154
• 分子式: C18H17F2N3O3S
• 平均质量: 393.4076864
• 单一同位素质量: 393.09586886
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CC1C=CS(=O)(=O)C1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)c1n[nH]c2c1CN(CC2)C(=O)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C18H17F2N3O3S/c19-12-1-2-13(15(20)8-12)18-14-9-23(5-3-16(14)21-22-18)17(24)7-11-4-6-27(25,26)10-11/h1-2,4,6,8,11H,3,5,7,9-10H2,(H,21,22)
• InChIKey: GPKDULZMEBOTRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[3-(2,4-difluorophenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-{2-[3-(2,4-difluorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxoethyl}-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 3-(2,4-difluorophenyl)-5-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.434489
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70466554
• LogD (pH = 7.4): 0.7047007
• Log P: 0.70470154
• 摩尔折射率: 97.0766 cm^3
• 极化性: 37.759293 Å^3
• 极化表面积: 83.13 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: 1
• Log P: -0.82
• LOG S: -2.68
• 极化表面积: 83.13 Å^2
• 可自由旋转的化学键: 3