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

• ChemBase编号: 643687
• 分子式: C20H16ClN3O2
• 平均质量: 365.81294
• 单一同位素质量: 365.09310445
• SMILES: c12c(n[nH]c2CCN(C(=O)C(=O)c2ccccc2)C1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1n[nH]c2c1CN(CC2)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C20H16ClN3O2/c21-15-8-6-13(7-9-15)18-16-12-24(11-10-17(16)22-23-18)20(26)19(25)14-4-2-1-3-5-14/h1-9H,10-12H2,(H,22,23)
• InChIKey: YUENIJRSKPEACN-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-phenylethane-1,2-dione
• IUPAC传统名: 1-[3-(4-chlorophenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-2-phenylethane-1,2-dione
• 别名: 2-[3-(4-chlorophenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]-2-oxo-1-phenylethanone

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): 3.52777
• LogD (pH = 7.4): 3.5278614
• Log P: 3.5278625
• 摩尔折射率: 101.0378 cm^3
• 极化性: 39.26855 Å^3
• 极化表面积: 66.06 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: 3
• 质子供体: 1
• Log P: 3.33
• LOG S: -5.4
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 3