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

• ChemBase编号: 603623
• 分子式: C19H25N3O4
• 平均质量: 359.4195
• 单一同位素质量: 359.1845063
• SMILES: c12c(nn(c1CCN(C2)Cc1cc(OC)ccc1)CCO)C(=O)OCC
• Canonical SMILES: OCCn1nc(c2c1CCN(C2)Cc1cccc(c1)OC)C(=O)OCC
• InChI: InChI=1S/C19H25N3O4/c1-3-26-19(24)18-16-13-21(8-7-17(16)22(20-18)9-10-23)12-14-5-4-6-15(11-14)25-2/h4-6,11,23H,3,7-10,12-13H2,1-2H3
• InChIKey: SJZCSRSVEZWJLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(2-hydroxyethyl)-5-[(3-methoxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-(2-hydroxyethyl)-5-[(3-methoxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-(2-hydroxyethyl)-5-(3-methoxybenzyl)-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): 0.6564032
• LogD (pH = 7.4): 1.465251
• Log P: 1.4965259
• 摩尔折射率: 110.5716 cm^3
• 极化性: 37.844242 Å^3
• 极化表面积: 76.82 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: 2.03
• LOG S: -3.12
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 5