ethyl 5-(2-methylpropanoyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 371885
• 分子式: C21H27N3O3
• 平均质量: 369.45738
• 单一同位素质量: 369.20524174
• SMILES: c12c(nn(c1CCN(C2)C(=O)C(C)C)CCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C(C)C)CCc1ccccc1
• InChI: InChI=1S/C21H27N3O3/c1-4-27-21(26)19-17-14-23(20(25)15(2)3)12-11-18(17)24(22-19)13-10-16-8-6-5-7-9-16/h5-9,15H,4,10-14H2,1-3H3
• InChIKey: PNGKOFRBSKDLNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-methylpropanoyl)-1-(2-phenylethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-methylpropanoyl)-1-(2-phenylethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-isobutyryl-1-(2-phenylethyl)-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): 3.1033766
• LogD (pH = 7.4): 3.1033769
• Log P: 3.1033769
• 摩尔折射率: 116.0437 cm^3
• 极化性: 39.901993 Å^3
• 极化表面积: 64.43 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: 5
• 质子供体: 0
• Log P: 2.35
• LOG S: -5.1
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4