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

• ChemBase编号: 371256
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1OCCC1)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCCO1)Cc1ccc(cc1)OC
• InChI: InChI=1S/C22H27N3O5/c1-3-29-22(27)20-17-14-24(21(26)19-5-4-12-30-19)11-10-18(17)25(23-20)13-15-6-8-16(28-2)9-7-15/h6-9,19H,3-5,10-14H2,1-2H3
• InChIKey: MRFAPXSXJFBOCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.904312
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.8571544
• LogD (pH = 7.4): 1.8571545
• Log P: 1.8571545
• 摩尔折射率: 122.2902 cm^3
• 极化性: 42.502026 Å^3
• 极化表面积: 82.89 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: 7
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.1
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 4