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

• ChemBase编号: 831552
• 分子式: C25H29N3O4
• 平均质量: 435.51546
• 单一同位素质量: 435.21580642
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCc1ccc(cc1)OC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCc1ccc(cc1)OC
• InChI: InChI=1S/C25H29N3O4/c1-3-32-25(30)24-22-17-27(16-19-4-8-20(29)9-5-19)14-13-23(22)28(26-24)15-12-18-6-10-21(31-2)11-7-18/h4-11,29H,3,12-17H2,1-2H3
• InChIKey: VFUORKBYIPDRAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-[2-(4-methoxyphenyl)ethyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(4-hydroxybenzyl)-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: 9.489545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0512452
• LogD (pH = 7.4): 3.8610063
• Log P: 3.8961968
• 摩尔折射率: 135.6278 cm^3
• 极化性: 47.32573 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: 4.16
• LOG S: -5.42
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6