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

• ChemBase编号: 359318
• 分子式: C18H23N3O3
• 平均质量: 329.39352
• 单一同位素质量: 329.17394161
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CC)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CC
• InChI: InChI=1S/C18H23N3O3/c1-3-21-16-9-10-20(11-13-5-7-14(22)8-6-13)12-15(16)17(19-21)18(23)24-4-2/h5-8,22H,3-4,9-12H2,1-2H3
• InChIKey: YZCDDHYTUAMFNQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-ethyl-5-[(4-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-ethyl-5-[(4-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-ethyl-5-(4-hydroxybenzyl)-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: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.552198
• LogD (pH = 7.4): 2.362319
• Log P: 2.3975418
• 摩尔折射率: 104.5456 cm^3
• 极化性: 35.29743 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.67
• LOG S: -3.76
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 3