ethyl 5-{[4-(diethylamino)phenyl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 361413
• 分子式: C22H32N4O3
• 平均质量: 400.51448
• 单一同位素质量: 400.2474409
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(N(CC)CC)cc1)CCO)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)N(CC)CC)CCO
• InChI: InChI=1S/C22H32N4O3/c1-4-25(5-2)18-9-7-17(8-10-18)15-24-12-11-20-19(16-24)21(22(28)29-6-3)23-26(20)13-14-27/h7-10,27H,4-6,11-16H2,1-3H3
• InChIKey: OKQYJTLLDAOWHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-{[4-(diethylamino)phenyl]methyl}-1-(2-hydroxyethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-{[4-(diethylamino)phenyl]methyl}-1-(2-hydroxyethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-[4-(diethylamino)benzyl]-1-(2-hydroxyethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxylate

理论计算性质

JChem

• Acid pKa: 15.388367
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1983149
• LogD (pH = 7.4): 2.4040718
• Log P: 2.475857
• 摩尔折射率: 128.0342 cm^3
• 极化性: 43.814728 Å^3
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.62
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5