ethyl 4-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate

• ChemBase编号: 640744
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: c12c([nH]nc2/C=C/c2ccccc2)CCN(C1)C1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCC(CC1)N1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C22H28N4O2/c1-2-28-22(27)25-13-10-18(11-14-25)26-15-12-21-19(16-26)20(23-24-21)9-8-17-6-4-3-5-7-17/h3-9,18H,2,10-16H2,1H3,(H,23,24)/b9-8+
• InChIKey: BJPIVLCZBVWWOI-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate
• IUPAC传统名: ethyl 4-{3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl}piperidine-1-carboxylate
• 别名: ethyl 4-{3-[(E)-2-phenylvinyl]-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl}-1-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.4202
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.25373086
• LogD (pH = 7.4): 2.021322
• Log P: 2.7533164
• 摩尔折射率: 112.6878 cm^3
• 极化性: 42.46168 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.48
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 5