ethyl 1-(2-methylpropyl)-5-{spiro[2.5]octane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 539221
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: c12c(nn(c1CCN(C(=O)C1C3(C1)CCCCC3)C2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CC21CCCCC2)CC(C)C
• InChI: InChI=1S/C22H33N3O3/c1-4-28-21(27)19-16-14-24(11-8-18(16)25(23-19)13-15(2)3)20(26)17-12-22(17)9-6-5-7-10-22/h15,17H,4-14H2,1-3H3
• InChIKey: YPWBRSZGBUNZAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methylpropyl)-5-{spiro[2.5]octane-1-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methylpropyl)-5-{spiro[2.5]octane-1-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-isobutyl-5-(spiro[2.5]oct-1-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.327865
• LogD (pH = 7.4): 3.327866
• Log P: 3.327866
• 摩尔折射率: 119.6426 cm^3
• 极化性: 41.826885 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 3.22
• LOG S: -4.3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3