ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 438314
• 分子式: C25H25N5O4
• 平均质量: 459.4971
• 单一同位素质量: 459.19065431
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)Cc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)Cc1ccc(cc1)OC
• InChI: InChI=1S/C25H25N5O4/c1-3-34-25(32)23-19-15-29(24(31)20-16-28-12-5-4-6-22(28)26-20)13-11-21(19)30(27-23)14-17-7-9-18(33-2)10-8-17/h4-10,12,16H,3,11,13-15H2,1-2H3
• InChIKey: PKEOEURNVJATQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(4-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[(4-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(4-methoxybenzyl)-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): 2.435371
• LogD (pH = 7.4): 2.4397938
• Log P: 2.4398506
• 摩尔折射率: 138.7274 cm^3
• 极化性: 47.498394 Å^3
• 极化表面积: 90.96 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: 8
• 质子供体: 0
• Log P: 2.95
• LOG S: -5.88
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 4