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

• ChemBase编号: 459572
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: c12c(n[nH]c1CCN(C2)CC1CC(OCC1)(C)C)c1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1c1n[nH]c2c1CN(CC2)CC1CCOC(C1)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-4-26-20-8-6-5-7-17(20)21-18-15-25(11-9-19(18)23-24-21)14-16-10-12-27-22(2,3)13-16/h5-8,16H,4,9-15H2,1-3H3,(H,23,24)
• InChIKey: YVXWIJGJJOVUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-ethoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine
• IUPAC传统名: 5-[(2,2-dimethyloxan-4-yl)methyl]-3-(2-ethoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine
• 别名: 5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)methyl]-3-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine

理论计算性质

JChem

• Acid pKa: 14.17367
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6368386
• LogD (pH = 7.4): 2.4108038
• Log P: 3.3011656
• 摩尔折射率: 109.9121 cm^3
• 极化性: 43.405537 Å^3
• 极化表面积: 50.38 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: 3.52
• LOG S: -3.89
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 5