ethyl 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 691753
• 分子式: C25H26N4O4
• 平均质量: 446.49834
• 单一同位素质量: 446.19540533
• SMILES: c12c(nn(c1CCN(C(=O)C1Cc3c(OC1)cccc3)C2)Cc1ncccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)C1COc2c(C1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C25H26N4O4/c1-2-32-25(31)23-20-15-28(24(30)18-13-17-7-3-4-9-22(17)33-16-18)12-10-21(20)29(27-23)14-19-8-5-6-11-26-19/h3-9,11,18H,2,10,12-16H2,1H3
• InChIKey: JUZQGLOQKBANJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(pyridin-2-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(3,4-dihydro-2H-1-benzopyran-3-carbonyl)-1-(pyridin-2-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(3,4-dihydro-2H-chromen-3-ylcarbonyl)-1-(2-pyridinylmethyl)-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): 2.2840838
• LogD (pH = 7.4): 2.3363109
• Log P: 2.3370223
• 摩尔折射率: 133.2822 cm^3
• 极化性: 46.794224 Å^3
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.09
• LOG S: -5.45
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 4