ethyl 1-(cyclopropylmethyl)-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 555344
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(OC(=O)C1)CCCCC3)C2)CC1CC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC(=O)OC21CCCCC2)CC1CC1
• InChI: InChI=1S/C23H31N3O5/c1-2-30-22(29)20-16-14-25(11-8-18(16)26(24-20)13-15-6-7-15)21(28)17-12-19(27)31-23(17)9-4-3-5-10-23/h15,17H,2-14H2,1H3
• InChIKey: WVYLQJIVUZBSLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(cyclopropylmethyl)-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(cyclopropylmethyl)-5-{2-oxo-1-oxaspiro[4.5]decane-4-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(cyclopropylmethyl)-5-[(2-oxo-1-oxaspiro[4.5]dec-4-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 18.224722
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1018858
• LogD (pH = 7.4): 2.1018858
• Log P: 2.1018858
• 摩尔折射率: 124.0708 cm^3
• 极化性: 43.7684 Å^3
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 3.01
• LOG S: -4.52
• 极化表面积: 90.73 Å^2
• 可自由旋转的化学键: 4