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

• ChemBase编号: 408391
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1sccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)C(=O)c1cccs1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H25N5O2S/c32-25(28-17-20-9-4-5-13-27-20)24-21-18-30(26(33)23-10-6-16-34-23)14-12-22(21)31(29-24)15-11-19-7-2-1-3-8-19/h1-10,13,16H,11-12,14-15,17-18H2,(H,28,32)
• InChIKey: DTDZQTFLUGCWHM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.839037
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1112452
• LogD (pH = 7.4): 3.1289833
• Log P: 3.1292145
• 摩尔折射率: 143.5374 cm^3
• 极化性: 49.531075 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: -7.4
• 极化表面积: 80.12 Å^2
• 可自由旋转的化学键: 7