ethyl 5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 486222
• 分子式: C21H30N4O4
• 平均质量: 402.4873
• 单一同位素质量: 402.22670546
• SMILES: c12c(nn(c1CCN(C2)C(=O)CCc1c(onc1C)C)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)CCc1c(C)noc1C)CC(C)C
• InChI: InChI=1S/C21H30N4O4/c1-6-28-21(27)20-17-12-24(10-9-18(17)25(22-20)11-13(2)3)19(26)8-7-16-14(4)23-29-15(16)5/h13H,6-12H2,1-5H3
• InChIKey: WEQKUNONPFSQFC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[3-(dimethyl-1,2-oxazol-4-yl)propanoyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]-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): 2.0653548
• LogD (pH = 7.4): 2.0654082
• Log P: 2.065409
• 摩尔折射率: 121.725 cm^3
• 极化性: 41.382458 Å^3
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 1.16
• LOG S: -4.64
• 极化表面积: 90.46 Å^2
• 可自由旋转的化学键: 5