1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 547763
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ncccc1)CC)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccn1)CC
• InChI: InChI=1S/C23H25N5O3/c1-3-28-20-11-13-27(23(30)19-6-4-5-12-24-19)15-18(20)21(26-28)22(29)25-14-16-7-9-17(31-2)10-8-16/h4-10,12H,3,11,13-15H2,1-2H3,(H,25,29)
• InChIKey: URNWBMSNEGVHQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[(4-methoxyphenyl)methyl]-5-(pyridine-2-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 1-ethyl-N-(4-methoxybenzyl)-5-(2-pyridinylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 13.99025
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7066981
• LogD (pH = 7.4): 1.7067137
• Log P: 1.7067139
• 摩尔折射率: 128.6419 cm^3
• 极化性: 43.87759 Å^3
• 极化表面积: 89.35 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: 6
• 质子供体: 1
• Log P: 1.56
• LOG S: -5.65
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 4