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

• ChemBase编号: 338479
• 分子式: C26H27N5O2
• 平均质量: 441.52488
• 单一同位素质量: 441.21647513
• SMILES: c12c(nn(c1CCN(C2)Cc1occc1)CCc1ccccc1)C(=O)NCc1ncccc1
• Canonical SMILES: O=C(c1nn(c2c1CN(CC2)Cc1ccco1)CCc1ccccc1)NCc1ccccn1
• InChI: InChI=1S/C26H27N5O2/c32-26(28-17-21-9-4-5-13-27-21)25-23-19-30(18-22-10-6-16-33-22)14-12-24(23)31(29-25)15-11-20-7-2-1-3-8-20/h1-10,13,16H,11-12,14-15,17-19H2,(H,28,32)
• InChIKey: XPVRIAUUGGDZAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-(furan-2-ylmethyl)-1-(2-phenylethyl)-N-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-(2-furylmethyl)-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: 13.954975
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6956055
• LogD (pH = 7.4): 2.8439138
• Log P: 2.919984
• 摩尔折射率: 138.7093 cm^3
• 极化性: 48.168846 Å^3
• 极化表面积: 76.19 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: 2.94
• LOG S: -5.72
• 极化表面积: 76.19 Å^2
• 可自由旋转的化学键: 8