5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 703384
• 分子式: C23H23N3O
• 平均质量: 357.44822
• 单一同位素质量: 357.18411237
• SMILES: c12c([nH]nc1/C=C/c1ccccc1)CCN(C2)Cc1cc2c(OCC2)cc1
• Canonical SMILES: c1ccc(cc1)/C=C/c1n[nH]c2c1CN(CC2)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C23H23N3O/c1-2-4-17(5-3-1)6-8-21-20-16-26(12-10-22(20)25-24-21)15-18-7-9-23-19(14-18)11-13-27-23/h1-9,14H,10-13,15-16H2,(H,24,25)/b8-6+
• InChIKey: MSVINIFDBMDWOI-SOFGYWHQSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-[(E)-2-phenylvinyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.420183
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.05132
• LogD (pH = 7.4): 3.7230177
• Log P: 4.130207
• 摩尔折射率: 110.9787 cm^3
• 极化性: 41.573193 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.42
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4