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

• ChemBase编号: 847210
• 分子式: C25H26N6O4
• 平均质量: 474.51174
• 单一同位素质量: 474.20155334
• SMILES: c12c(nn(c1CCN(C(=O)c1nn3c(c1)nccc3)C2)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1nn2c(c1)nccc2)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H26N6O4/c1-3-35-25(33)23-19-16-29(24(32)20-15-22-26-11-4-12-31(22)27-20)13-10-21(19)30(28-23)14-9-17-5-7-18(34-2)8-6-17/h4-8,11-12,15H,3,9-10,13-14,16H2,1-2H3
• InChIKey: RBSYQQOSCFMXJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(4-methoxyphenyl)ethyl]-5-(pyrazolo[1,5-a]pyrimidin-2-ylcarbonyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6219344
• LogD (pH = 7.4): 2.621935
• Log P: 2.6219351
• 摩尔折射率: 151.3196 cm^3
• 极化性: 48.387424 Å^3
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 9
• 质子供体: 0
• Log P: 2.9
• LOG S: -6.1
• 极化表面积: 103.85 Å^2
• 可自由旋转的化学键: 5