ethyl 1-benzyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 707403
• 分子式: C27H27N3O4
• 平均质量: 457.52098
• 单一同位素质量: 457.20015636
• SMILES: c12c(nn(c1CCN(C2)Cc1c(=O)c2c(oc1)ccc(c2)C)Cc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1coc2c(c1=O)cc(cc2)C)Cc1ccccc1
• InChI: InChI=1S/C27H27N3O4/c1-3-33-27(32)25-22-16-29(12-11-23(22)30(28-25)14-19-7-5-4-6-8-19)15-20-17-34-24-10-9-18(2)13-21(24)26(20)31/h4-10,13,17H,3,11-12,14-16H2,1-2H3
• InChIKey: IZIWESQIEQQXSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-benzyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-benzyl-5-[(6-methyl-4-oxochromen-3-yl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-benzyl-5-[(6-methyl-4-oxo-4H-chromen-3-yl)methyl]-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): 4.013099
• LogD (pH = 7.4): 4.1583524
• Log P: 4.1605577
• 摩尔折射率: 142.0159 cm^3
• 极化性: 49.487423 Å^3
• 极化表面积: 73.66 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: 7
• 质子供体: 0
• Log P: 4.31
• LOG S: -5.42
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 5