ethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 352746
• 分子式: C23H25N5O3
• 平均质量: 419.4763
• 单一同位素质量: 419.19573969
• SMILES: c12c(nn(c1CCN(C2)C(=O)c1cc2nc(c(nc2cc1)C)C)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)C(=O)c1ccc2c(c1)nc(c(n2)C)C)C(=O)OCC
• InChI: InChI=1S/C23H25N5O3/c1-5-10-28-20-9-11-27(13-17(20)21(26-28)23(30)31-6-2)22(29)16-7-8-18-19(12-16)25-15(4)14(3)24-18/h5,7-8,12H,1,6,9-11,13H2,2-4H3
• InChIKey: HTSPLKWFKOWFIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2,3-dimethylquinoxaline-6-carbonyl)-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-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): 2.0206418
• LogD (pH = 7.4): 2.0207167
• Log P: 2.0207176
• 摩尔折射率: 127.8833 cm^3
• 极化性: 45.167778 Å^3
• 极化表面积: 90.21 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: 3.02
• LOG S: -5.53
• 极化表面积: 90.21 Å^2
• 可自由旋转的化学键: 4