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

• ChemBase编号: 523539
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: c12c([nH]nc1/C=C/c1ccccc1)CCN(C2)CC1CC(OCC1)(C)C
• Canonical SMILES: CC1(C)OCCC(C1)CN1CCc2c(C1)c(n[nH]2)/C=C/c1ccccc1
• InChI: InChI=1S/C22H29N3O/c1-22(2)14-18(11-13-26-22)15-25-12-10-21-19(16-25)20(23-24-21)9-8-17-6-4-3-5-7-17/h3-9,18H,10-16H2,1-2H3,(H,23,24)/b9-8+
• InChIKey: WZYBOSYWJRBNMO-CMDGGOBGSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2-dimethyloxan-4-yl)methyl]-3-[(E)-2-phenylethenyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(2,2-dimethyloxan-4-yl)methyl]-3-[(E)-2-phenylethenyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)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: 14.420352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.89146346
• LogD (pH = 7.4): 2.661003
• Log P: 3.6424553
• 摩尔折射率: 108.9438 cm^3
• 极化性: 41.277214 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: 3.49
• LOG S: -3.74
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4