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

• ChemBase编号: 385512
• 分子式: C23H22N6O3
• 平均质量: 430.45918
• 单一同位素质量: 430.17533859
• SMILES: c12c(nn(c1CCN(C(=O)c1nn3c(c1)nccc3)C2)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1cc2n(n1)cccn2)Cc1ccccc1
• InChI: InChI=1S/C23H22N6O3/c1-2-32-23(31)21-17-15-27(22(30)18-13-20-24-10-6-11-28(20)25-18)12-9-19(17)29(26-21)14-16-7-4-3-5-8-16/h3-8,10-11,13H,2,9,12,14-15H2,1H3
• InChIKey: YUFBDDKDMMAUBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-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-benzyl-5-{pyrazolo[1,5-a]pyrimidine-2-carbonyl}-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-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

• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4909446
• LogD (pH = 7.4): 2.490945
• Log P: 2.490945
• 摩尔折射率: 140.1014 cm^3
• 极化性: 44.088966 Å^3

Provided by Chembridge

• 极化表面积: 94.62 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 8
• 质子供体: 0
• Log P: 2.65
• LOG S: -5.75