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

• ChemBase编号: 505240
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: c12c(nn(c1CCN(C(=O)c1nc3n(c1)cccc3)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1nc2n(c1)cccc2)C(=O)OCC
• InChI: InChI=1S/C20H23N5O4/c1-3-29-20(27)18-14-12-24(9-7-16(14)25(22-18)10-11-28-2)19(26)15-13-23-8-5-4-6-17(23)21-15/h4-6,8,13H,3,7,9-12H2,1-2H3
• InChIKey: IBVOWNSCOLMYDK-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-methoxyethyl)-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-methoxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(imidazo[1,2-a]pyridin-2-ylcarbonyl)-1-(2-methoxyethyl)-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): 0.82159364
• LogD (pH = 7.4): 0.82601655
• Log P: 0.8260732
• 摩尔折射率: 118.6951 cm^3
• 极化性: 39.808815 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: 1.19
• LOG S: -4.29
• 极化表面积: 90.96 Å^2
• 可自由旋转的化学键: 4