ethyl 5-(oxolane-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 775414
• 分子式: C22H27N3O4
• 平均质量: 397.46748
• 单一同位素质量: 397.20015636
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1COCC1)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1COCC1)CCc1ccccc1
• InChI: InChI=1S/C22H27N3O4/c1-2-29-22(27)20-18-14-24(21(26)17-10-13-28-15-17)11-9-19(18)25(23-20)12-8-16-6-4-3-5-7-16/h3-7,17H,2,8-15H2,1H3
• InChIKey: DSHQIYOQGJQINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(oxolane-3-carbonyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(oxolane-3-carbonyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-phenylethyl)-5-(tetrahydro-3-furanylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9921991
• LogD (pH = 7.4): 1.9921993
• Log P: 1.9921993
• 摩尔折射率: 120.838 cm^3
• 极化性: 41.726513 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.95
• LOG S: -4.08
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5