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

• ChemBase编号: 863209
• 分子式: C18H14ClN3O3
• 平均质量: 355.77506
• 单一同位素质量: 355.072369
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2occc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(=O)c1ccco1
• InChI: InChI=1S/C18H14ClN3O3/c19-12-5-3-11(4-6-12)16-13-10-22(8-7-14(13)20-21-16)18(24)17(23)15-2-1-9-25-15/h1-6,9H,7-8,10H2,(H,20,21)
• InChIKey: RLHTXHLWAYAGLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-chlorophenyl)-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-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-(furan-2-yl)ethane-1,2-dione
• 别名: 2-[3-(4-chlorophenyl)-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: 14.064629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5880167
• LogD (pH = 7.4): 2.588108
• Log P: 2.5881093
• 摩尔折射率: 93.4287 cm^3
• 极化性: 36.164818 Å^3
• 极化表面积: 79.2 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: 2.51
• LOG S: -4.81
• 极化表面积: 79.2 Å^2
• 可自由旋转的化学键: 3