5-[(5-methylfuran-2-yl)methyl]-3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine

• ChemBase编号: 542296
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: c12c([nH]nc1/C=C/c1ccccc1)CCN(C2)Cc1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)CN1CCc2c(C1)c(/C=C/c1ccccc1)n[nH]2
• InChI: InChI=1S/C20H21N3O/c1-15-7-9-17(24-15)13-23-12-11-20-18(14-23)19(21-22-20)10-8-16-5-3-2-4-6-16/h2-10H,11-14H2,1H3,(H,21,22)/b10-8+
• InChIKey: ITKYYGLPACMYRY-CSKARUKUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.420164
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6789927
• LogD (pH = 7.4): 3.2397466
• Log P: 3.507798
• 摩尔折射率: 98.7465 cm^3
• 极化性: 36.634045 Å^3
• 极化表面积: 45.06 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: 3.87
• LOG S: -3.82
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4