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

• ChemBase编号: 432930
• 分子式: C22H27N3O5
• 平均质量: 413.46688
• 单一同位素质量: 413.19507098
• SMILES: c12c(nn(c1CCN(C(=O)C1Oc3c(OC1)cccc3)C2)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1COc2c(O1)cccc2)CC(C)C
• InChI: InChI=1S/C22H27N3O5/c1-4-28-22(27)20-15-12-24(10-9-16(15)25(23-20)11-14(2)3)21(26)19-13-29-17-7-5-6-8-18(17)30-19/h5-8,14,19H,4,9-13H2,1-3H3
• InChIKey: UCCBMCNSHPXQLP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dihydro-1,4-benzodioxine-2-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(2,3-dihydro-1,4-benzodioxin-2-ylcarbonyl)-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 12.650103
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4906871
• LogD (pH = 7.4): 2.4906847
• Log P: 2.4906871
• 摩尔折射率: 121.4205 cm^3
• 极化性: 42.490356 Å^3
• 极化表面积: 82.89 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: 3.14
• LOG S: -4.46
• 极化表面积: 82.89 Å^2
• 可自由旋转的化学键: 3