5-(5-methoxyfuran-2-carbonyl)-3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 538226
• 分子式: C20H19N3O3
• 平均质量: 349.38316
• 单一同位素质量: 349.14264148
• SMILES: c12CN(C(=O)c3oc(cc3)OC)CCc1[nH]nc2/C=C/c1ccccc1
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C20H19N3O3/c1-25-19-10-9-18(26-19)20(24)23-12-11-17-15(13-23)16(21-22-17)8-7-14-5-3-2-4-6-14/h2-10H,11-13H2,1H3,(H,21,22)/b8-7+
• InChIKey: JMELZUBTROGPDS-BQYQJAHWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.094673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5963223
• LogD (pH = 7.4): 2.5964503
• Log P: 2.596452
• 摩尔折射率: 99.6424 cm^3
• 极化性: 36.934578 Å^3
• 极化表面积: 71.36 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: 4
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.0
• 极化表面积: 71.36 Å^2
• 可自由旋转的化学键: 4