ethyl 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 486756
• 分子式: C22H23N3O5
• 平均质量: 409.43512
• 单一同位素质量: 409.16377085
• SMILES: c12c(nn(c1CCN(C(=O)c1oc(cc1)c1ccc(cc1)OC)C2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)c1ccc(o1)c1ccc(cc1)OC)C
• InChI: InChI=1S/C22H23N3O5/c1-4-29-22(27)20-16-13-25(12-11-17(16)24(2)23-20)21(26)19-10-9-18(30-19)14-5-7-15(28-3)8-6-14/h5-10H,4,11-13H2,1-3H3
• InChIKey: IJRCQRMYKUECCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[5-(4-methoxyphenyl)furan-2-carbonyl]-1-methyl-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[5-(4-methoxyphenyl)-2-furoyl]-1-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: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1706965
• LogD (pH = 7.4): 2.1706967
• Log P: 2.1706967
• 摩尔折射率: 122.013 cm^3
• 极化性: 42.748356 Å^3
• 极化表面积: 86.8 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: 3.11
• LOG S: -4.88
• 极化表面积: 86.8 Å^2
• 可自由旋转的化学键: 3