N-ethyl-3-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide

• ChemBase编号: 504582
• 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)CCC(=O)NCC)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCNC(=O)CCN1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H26N4O/c1-2-24-22(28)13-15-27-14-12-21-20(16-27)23(26-25-21)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h3-11H,2,12-16H2,1H3,(H,24,28)(H,25,26)
• InChIKey: NNIVGOPEMPNSMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.372965
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.5041881
• LogD (pH = 7.4): 2.278302
• Log P: 3.1188533
• 摩尔折射率: 113.7375 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.36
• LOG S: -4.8
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6