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

• ChemBase编号: 466760
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c1CCN(C2)CC(=O)NC(C)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CC(NC(=O)CN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-16(2)24-22(28)15-27-13-12-21-20(14-27)23(26-25-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11,16H,12-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: PJZLZWPXSBETKR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N-(propan-2-yl)acetamide
• IUPAC传统名: N-isopropyl-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-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.365045
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8793551
• LogD (pH = 7.4): 3.177747
• Log P: 3.2984154
• 摩尔折射率: 113.4569 cm^3
• 极化性: 45.792084 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 4.14
• LOG S: -5.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5