ethyl 1-(2-methoxyethyl)-5-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 600824
• 分子式: C22H25N5O4
• 平均质量: 423.465
• 单一同位素质量: 423.19065431
• SMILES: c12c(nn(c1CCN(C(=O)c1cc(n[nH]1)c1ccccc1)C2)CCOC)C(=O)OCC
• Canonical SMILES: COCCn1nc(c2c1CCN(C2)C(=O)c1[nH]nc(c1)c1ccccc1)C(=O)OCC
• InChI: InChI=1S/C22H25N5O4/c1-3-31-22(29)20-16-14-26(10-9-19(16)27(25-20)11-12-30-2)21(28)18-13-17(23-24-18)15-7-5-4-6-8-15/h4-8,13H,3,9-12,14H2,1-2H3,(H,23,24)
• InChIKey: QHJZABVAVIWOLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-methoxyethyl)-5-(3-phenyl-1H-pyrazole-5-carbonyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-methoxyethyl)-5-(5-phenyl-2H-pyrazole-3-carbonyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-methoxyethyl)-5-[(3-phenyl-1H-pyrazol-5-yl)carbonyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 9.371452
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9111043
• LogD (pH = 7.4): 1.9066799
• Log P: 1.9111801
• 摩尔折射率: 127.5178 cm^3
• 极化性: 44.544746 Å^3
• 极化表面积: 102.34 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: 1
• Log P: 2.62
• LOG S: -5.98
• 极化表面积: 102.34 Å^2
• 可自由旋转的化学键: 5