1-[3-(4-tert-butylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione

• ChemBase编号: 759545
• 分子式: C22H23N3O3
• 平均质量: 377.43632
• 单一同位素质量: 377.17394161
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2occc2)C1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(C(=O)c1ccco1)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C22H23N3O3/c1-22(2,3)15-8-6-14(7-9-15)19-16-13-25(11-10-17(16)23-24-19)21(27)20(26)18-5-4-12-28-18/h4-9,12H,10-11,13H2,1-3H3,(H,23,24)
• InChIKey: WBZKUZJMEWLHSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-tert-butylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• IUPAC传统名: 1-[3-(4-tert-butylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[3-(4-tert-butylphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-1-(2-furyl)-2-oxoethanone

理论计算性质

JChem

• Acid pKa: 14.091718
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5290217
• LogD (pH = 7.4): 3.5291195
• Log P: 3.529121
• 摩尔折射率: 107.2898 cm^3
• 极化性: 41.563427 Å^3
• 极化表面积: 79.2 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: 4
• 质子供体: 1
• Log P: 3.58
• LOG S: -5.01
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 4