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

• ChemBase编号: 400098
• 分子式: C23H26N4O
• 平均质量: 374.47874
• 单一同位素质量: 374.21066147
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)NCC)C)c1ccc(cc1)c1ccccc1
• Canonical SMILES: CCNC(=O)C(N1CCc2c(C1)c(n[nH]2)c1ccc(cc1)c1ccccc1)C
• InChI: InChI=1S/C23H26N4O/c1-3-24-23(28)16(2)27-14-13-21-20(15-27)22(26-25-21)19-11-9-18(10-12-19)17-7-5-4-6-8-17/h4-12,16H,3,13-15H2,1-2H3,(H,24,28)(H,25,26)
• InChIKey: CDJVILOXXSABES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2-[3-(4-phenylphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• IUPAC传统名: N-ethyl-2-[3-(4-phenylphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]propanamide
• 别名: 2-(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: 14.368082
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8106596
• LogD (pH = 7.4): 3.2619536
• Log P: 3.4506047
• 摩尔折射率: 113.532 cm^3
• 极化性: 45.79208 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