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

• ChemBase编号: 401851
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: c12c(nn(c1CCN(C2)C(=O)C1CC(OCC1)(C)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1CCOC(C1)(C)C)CC(C)C
• InChI: InChI=1S/C21H33N3O4/c1-6-27-20(26)18-16-13-23(9-7-17(16)24(22-18)12-14(2)3)19(25)15-8-10-28-21(4,5)11-15/h14-15H,6-13H2,1-5H3
• InChIKey: HFEGDXHBNAHYNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,2-dimethyloxane-4-carbonyl)-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,2-dimethyloxane-4-carbonyl)-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[(2,2-dimethyltetrahydro-2H-pyran-4-yl)carbonyl]-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2091799
• LogD (pH = 7.4): 2.209181
• Log P: 2.209181
• 摩尔折射率: 119.0266 cm^3
• 极化性: 41.425217 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 1.54
• LOG S: -4.72
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3