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

• ChemBase编号: 787954
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: c12c(nn(c1CCN(C2)Cc1ccc(cc1)O)CCN(C)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nn(c2c1CN(CC2)Cc1ccc(cc1)O)CCN(C)C
• InChI: InChI=1S/C20H28N4O3/c1-4-27-20(26)19-17-14-23(13-15-5-7-16(25)8-6-15)10-9-18(17)24(21-19)12-11-22(2)3/h5-8,25H,4,9-14H2,1-3H3
• InChIKey: DVBYKGWEZBLEMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(4-hydroxyphenyl)methyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• IUPAC传统名: ethyl 1-[2-(dimethylamino)ethyl]-5-[(4-hydroxyphenyl)methyl]-4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxylate
• 别名: ethyl 1-[2-(dimethylamino)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: 9.546455
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7323294
• LogD (pH = 7.4): 0.77090716
• Log P: 1.783695
• 摩尔折射率: 117.8161 cm^3
• 极化性: 40.50393 Å^3
• 极化表面积: 70.83 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: 7
• 质子供体: 1
• Log P: 2.4
• LOG S: -2.81
• 极化表面积: 70.83 Å^2
• 可自由旋转的化学键: 5