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

• ChemBase编号: 736433
• 分子式: C28H27N5O3
• 平均质量: 481.54568
• 单一同位素质量: 481.21138975
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)Cc1ncccc1)C(=O)NCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CNC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccccc1)Cc1ccccn1
• InChI: InChI=1S/C28H27N5O3/c1-36-23-12-10-20(11-13-23)17-30-27(34)26-24-19-32(28(35)21-7-3-2-4-8-21)16-14-25(24)33(31-26)18-22-9-5-6-15-29-22/h2-13,15H,14,16-19H2,1H3,(H,30,34)
• InChIKey: XPCAWLRVGYBJLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-benzoyl-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-benzoyl-N-[(4-methoxyphenyl)methyl]-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-benzoyl-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: 13.978512
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7160864
• LogD (pH = 7.4): 2.769275
• Log P: 2.7700007
• 摩尔折射率: 148.3557 cm^3
• 极化性: 51.605103 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: 2.41
• LOG S: -6.7
• 极化表面积: 89.35 Å^2
• 可自由旋转的化学键: 6