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

• ChemBase编号: 832439
• 分子式: C28H27N5O2
• 平均质量: 465.54628
• 单一同位素质量: 465.21647513
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1ccccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(N1CCc2c(C1)c(nn2CCc1ccccc1)C(=O)NCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C28H27N5O2/c34-27(30-19-23-13-7-8-16-29-23)26-24-20-32(28(35)22-11-5-2-6-12-22)17-15-25(24)33(31-26)18-14-21-9-3-1-4-10-21/h1-13,16H,14-15,17-20H2,(H,30,34)
• InChIKey: QRRRGQAEINJIFT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.83904
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1983638
• LogD (pH = 7.4): 3.216102
• Log P: 3.2163332
• 摩尔折射率: 146.6475 cm^3
• 极化性: 50.848797 Å^3
• 极化表面积: 80.12 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: 5
• 质子供体: 1
• Log P: 2.82
• LOG S: -7.38
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7