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

• ChemBase编号: 692731
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c12c(nn(c1CCN(C2)Cc1nc2c(nc1C)cccc2)CC=C)C(=O)OCC
• Canonical SMILES: C=CCn1nc(c2c1CCN(C2)Cc1nc2ccccc2nc1C)C(=O)OCC
• InChI: InChI=1S/C22H25N5O2/c1-4-11-27-20-10-12-26(13-16(20)21(25-27)22(28)29-5-2)14-19-15(3)23-17-8-6-7-9-18(17)24-19/h4,6-9H,1,5,10-14H2,2-3H3
• InChIKey: DOAJKCHDIKWBNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(prop-2-en-1-yl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(3-methylquinoxalin-2-yl)methyl]-1-(prop-2-en-1-yl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-allyl-5-[(3-methyl-2-quinoxalinyl)methyl]-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): 2.305804
• LogD (pH = 7.4): 2.6086032
• Log P: 2.6142237
• 摩尔折射率: 122.4405 cm^3
• 极化性: 43.859848 Å^3
• 极化表面积: 73.14 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: 3.17
• LOG S: -4.41
• 极化表面积: 73.14 Å^2
• 可自由旋转的化学键: 5