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

• ChemBase编号: 743672
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c12c(nn(c1CCN(C2)Cc1c2c(ncc1)cccc2)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1ccnc2c1cccc2)C(=O)OCC
• InChI: InChI=1S/C21H24N4O3/c1-2-28-21(27)20-17-14-24(10-8-19(17)25(23-20)11-12-26)13-15-7-9-22-18-6-4-3-5-16(15)18/h3-7,9,26H,2,8,10-14H2,1H3
• InChIKey: MKPVSLGSCYWWCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-(quinolin-4-ylmethyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-(4-quinolinylmethyl)-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): 0.4380088
• LogD (pH = 7.4): 1.7025068
• Log P: 1.8118519
• 摩尔折射率: 118.0297 cm^3
• 极化性: 41.9174 Å^3
• 极化表面积: 80.48 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: 1
• Log P: 2.0
• LOG S: -3.77
• 极化表面积: 80.48 Å^2
• 可自由旋转的化学键: 5