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

• ChemBase编号: 687587
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCC(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCC(C)C
• InChI: InChI=1S/C21H29N3O3/c1-4-27-21(26)20-18-14-23(13-16-5-7-17(25)8-6-16)11-10-19(18)24(22-20)12-9-15(2)3/h5-8,15,25H,4,9-14H2,1-3H3
• InChIKey: OKUKSRBRLJAHJQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 5-[(4-hydroxyphenyl)methyl]-1-(3-methylbutyl)-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 5-(4-hydroxybenzyl)-1-(3-methylbutyl)-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): 2.8064933
• LogD (pH = 7.4): 3.6164443
• Log P: 3.6516519
• 摩尔折射率: 118.2192 cm^3
• 极化性: 40.816 Å^3
• 极化表面积: 67.59 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: 6
• 质子供体: 1
• Log P: 4.12
• LOG S: -4.94
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5