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

• ChemBase编号: 623840
• 分子式: C23H24N6O3S
• 平均质量: 464.54006
• 单一同位素质量: 464.16305966
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CCc1c(ncs1)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nc2n(c1)cccc2)CCc1scnc1C
• InChI: InChI=1S/C23H24N6O3S/c1-3-32-23(31)21-16-12-28(22(30)17-13-27-9-5-4-6-20(27)25-17)10-7-18(16)29(26-21)11-8-19-15(2)24-14-33-19/h4-6,9,13-14H,3,7-8,10-12H2,1-2H3
• InChIKey: OWSPFUYXMZPICU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{imidazo[1,2-a]pyridine-2-carbonyl}-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-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): 1.8029699
• LogD (pH = 7.4): 1.8087119
• Log P: 1.8087854
• 摩尔折射率: 136.7136 cm^3
• 极化性: 46.32922 Å^3
• 极化表面积: 94.62 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: 2.39
• LOG S: -6.01
• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 5