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

• ChemBase编号: 680580
• 分子式: C27H28N6O
• 平均质量: 452.55082
• 单一同位素质量: 452.23245955
• SMILES: c12c(nn(c1CCN(C2)Cc1ncccc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccccn1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C27H28N6O/c34-27(30-18-22-10-4-6-14-28-22)26-24-20-32(19-23-11-5-7-15-29-23)16-13-25(24)33(31-26)17-12-21-8-2-1-3-9-21/h1-11,14-15H,12-13,16-20H2,(H,30,34)
• InChIKey: QNBMKMYPXZXDGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.954978
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1740754
• LogD (pH = 7.4): 2.7103522
• Log P: 2.723537
• 摩尔折射率: 143.6393 cm^3
• 极化性: 50.40966 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.27
• LOG S: -6.08
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 8