ethyl 5-(2,3-dihydroxypropyl)-1-(3-phenylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate

• ChemBase编号: 538359
• 分子式: C21H29N3O4
• 平均质量: 387.47266
• 单一同位素质量: 387.21580642
• SMILES: c12c(nn(c1CCN(C2)CC(O)CO)CCCc1ccccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)CC(CO)O)CCCc1ccccc1
• InChI: InChI=1S/C21H29N3O4/c1-2-28-21(27)20-18-14-23(13-17(26)15-25)12-10-19(18)24(22-20)11-6-9-16-7-4-3-5-8-16/h3-5,7-8,17,25-26H,2,6,9-15H2,1H3
• InChIKey: BQZFETVNZVHGLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.997059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.937002
• LogD (pH = 7.4): 1.7274127
• Log P: 1.7570921
• 摩尔折射率: 119.4269 cm^3
• 极化性: 41.391697 Å^3
• 极化表面积: 87.82 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: 7
• 质子供体: 2
• Log P: 2.61
• LOG S: -3.98
• 极化表面积: 87.82 Å^2
• 可自由旋转的化学键: 8