ethyl 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 343391
• 分子式: C21H26ClN3O4
• 平均质量: 419.90184
• 单一同位素质量: 419.16118401
• SMILES: c12c(nn(c1CCN(C2)Cc1c(cc2c(c1)OCO2)Cl)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1cc2OCOc2cc1Cl)CC(C)C
• InChI: InChI=1S/C21H26ClN3O4/c1-4-27-21(26)20-15-11-24(6-5-17(15)25(23-20)9-13(2)3)10-14-7-18-19(8-16(14)22)29-12-28-18/h7-8,13H,4-6,9-12H2,1-3H3
• InChIKey: AYOSJBFUERLHCO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-1-isobutyl-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.5868132
• LogD (pH = 7.4): 3.8120985
• Log P: 3.8158805
• 摩尔折射率: 122.132 cm^3
• 极化性: 42.751842 Å^3
• 极化表面积: 65.82 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: 4.61
• LOG S: -3.7
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 4