N,N-diethyl-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide

• ChemBase编号: 452835
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)N(CC)CC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCN(C(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)CC
• InChI: InChI=1S/C24H28N4O/c1-3-28(4-2)23(29)17-27-15-14-22-21(16-27)24(26-25-22)20-12-10-19(11-13-20)18-8-6-5-7-9-18/h5-13H,3-4,14-17H2,1-2H3,(H,25,26)
• InChIKey: WFQPEQDJTYVCSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-diethyl-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• IUPAC传统名: N,N-diethyl-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]acetamide
• 别名: 2-(3-biphenyl-4-yl-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl)-N,N-diethylacetamide

理论计算性质

JChem

• Acid pKa: 14.390919
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8468578
• LogD (pH = 7.4): 3.2824545
• Log P: 3.4623246
• 摩尔折射率: 118.6834 cm^3
• 极化性: 47.63909 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.12
• LOG S: -5.55
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6