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

• ChemBase编号: 661287
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CC(C)C
• InChI: InChI=1S/C20H27N3O3/c1-4-26-20(25)19-17-13-22(12-15-5-7-16(24)8-6-15)10-9-18(17)23(21-19)11-14(2)3/h5-8,14,24H,4,9-13H2,1-3H3
• InChIKey: BOGUGEOUVJCSNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(2-methylpropyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(4-hydroxybenzyl)-1-isobutyl-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): 2.4400394
• LogD (pH = 7.4): 3.2498426
• Log P: 3.285037
• 摩尔折射率: 113.5412 cm^3
• 极化性: 38.975834 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.6
• LOG S: -4.45
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 4