2-(dimethylamino)-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one

• ChemBase编号: 579808
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c12c(n[nH]c1CCN(C2)C(=O)CN(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CN(CC(=O)N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C22H24N4O/c1-25(2)15-21(27)26-13-12-20-19(14-26)22(24-23-20)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h3-11H,12-15H2,1-2H3,(H,23,24)
• InChIKey: KZEDGLRTRZQJNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-1-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-1-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N,N-dimethyl-2-oxoethanamine

理论计算性质

JChem

• Acid pKa: 14.064807
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7587098
• LogD (pH = 7.4): 2.3955212
• Log P: 2.7487087
• 摩尔折射率: 109.1862 cm^3
• 极化性: 44.0276 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -4.66
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 4