4-phenyl-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butane-1,2-dione

• ChemBase编号: 513938
• 分子式: C22H21N3O2
• 平均质量: 359.42104
• 单一同位素质量: 359.16337693
• SMILES: c12c(n[nH]c2CCN(C1)C(=O)C(=O)CCc1ccccc1)c1ccccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(n[nH]2)c1ccccc1)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H21N3O2/c26-20(12-11-16-7-3-1-4-8-16)22(27)25-14-13-19-18(15-25)21(24-23-19)17-9-5-2-6-10-17/h1-10H,11-15H2,(H,23,24)
• InChIKey: AZJOZKIPKQINFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-phenyl-1-{3-phenyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butane-1,2-dione
• IUPAC传统名: 4-phenyl-1-{3-phenyl-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}butane-1,2-dione
• 别名: 1-oxo-4-phenyl-1-(3-phenyl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)butan-2-one

理论计算性质

JChem

• Acid pKa: 14.06668
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.77802
• LogD (pH = 7.4): 3.7781117
• Log P: 3.778113
• 摩尔折射率: 105.2899 cm^3
• 极化性: 41.134857 Å^3
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.13
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5