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

• ChemBase编号: 701860
• 分子式: C26H31N5O3
• 平均质量: 461.55604
• 单一同位素质量: 461.24268988
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)(C)C)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)(C)C)Cc1ccccn1
• InChI: InChI=1S/C26H31N5O3/c1-26(2,3)25(33)30-14-12-22-21(17-30)23(29-31(22)16-19-7-5-6-13-27-19)24(32)28-15-18-8-10-20(34-4)11-9-18/h5-11,13H,12,14-17H2,1-4H3,(H,28,32)
• InChIKey: DNOGSDVREHFJNJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978594
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.661448
• LogD (pH = 7.4): 2.714637
• Log P: 2.7153628
• 摩尔折射率: 141.3876 cm^3
• 极化性: 49.599 Å^3
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.21
• LOG S: -5.51
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6