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

• ChemBase编号: 611999
• 分子式: C20H27N3O4
• 平均质量: 373.44608
• 单一同位素质量: 373.20015636
• SMILES: c12c(nn(c1CCN(C2)CCO)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: OCCN1CCc2c(C1)c(nn2CCc1ccc(cc1)OC)C(=O)OCC
• InChI: InChI=1S/C20H27N3O4/c1-3-27-20(25)19-17-14-22(12-13-24)10-9-18(17)23(21-19)11-8-15-4-6-16(26-2)7-5-15/h4-7,24H,3,8-14H2,1-2H3
• InChIKey: DGUDPQSSGZCVAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.59258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.92339975
• LogD (pH = 7.4): 1.7521082
• Log P: 1.7851871
• 摩尔折射率: 115.3266 cm^3
• 极化性: 39.607353 Å^3
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 2.43
• LOG S: -3.6
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6