2-[3-(diphenylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]-N,N-dimethylpropanamide

• ChemBase编号: 852884
• 分子式: C24H28N4O
• 平均质量: 388.50532
• 单一同位素质量: 388.22631154
• SMILES: c12c(n[nH]c2CCN(C1)C(C(=O)N(C)C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: O=C(C(N1CCc2c(C1)c(n[nH]2)C(c1ccccc1)c1ccccc1)C)N(C)C
• InChI: InChI=1S/C24H28N4O/c1-17(24(29)27(2)3)28-15-14-21-20(16-28)23(26-25-21)22(18-10-6-4-7-11-18)19-12-8-5-9-13-19/h4-13,17,22H,14-16H2,1-3H3,(H,25,26)
• InChIKey: UWRFJHCIVJVACW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.380881
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0065842
• LogD (pH = 7.4): 3.1916358
• Log P: 3.2796721
• 摩尔折射率: 117.7626 cm^3
• 极化性: 44.750343 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 3.41
• LOG S: -4.95
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5