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

• ChemBase编号: 485737
• 分子式: C23H24N4O4
• 平均质量: 420.46106
• 单一同位素质量: 420.17975527
• SMILES: c12c(nn(c1CCN(C2)C(=O)COc1ccccc1)Cc1ccncc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)C(=O)COc1ccccc1)Cc1ccncc1
• InChI: InChI=1S/C23H24N4O4/c1-2-30-23(29)22-19-15-26(21(28)16-31-18-6-4-3-5-7-18)13-10-20(19)27(25-22)14-17-8-11-24-12-9-17/h3-9,11-12H,2,10,13-16H2,1H3
• InChIKey: KZJAGBCHKUOYMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(2-phenoxyacetyl)-1-(pyridin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-(2-phenoxyacetyl)-1-(pyridin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(phenoxyacetyl)-1-(4-pyridinylmethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 16.538334
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.7001731
• LogD (pH = 7.4): 1.8676575
• Log P: 1.8704246
• 摩尔折射率: 125.8925 cm^3
• 极化性: 43.84188 Å^3
• 极化表面积: 86.55 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.06
• 极化表面积: 86.55 Å^2
• 可自由旋转的化学键: 6