5-[(2-ethoxynaphthalen-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 532721
• 分子式: C20H21N3O3
• 平均质量: 351.39904
• 单一同位素质量: 351.15829155
• SMILES: c1(nn2c(c1)CN(Cc1c3c(ccc1OCC)cccc3)CC2)C(=O)O
• Canonical SMILES: CCOc1ccc2c(c1CN1CCn3c(C1)cc(n3)C(=O)O)cccc2
• InChI: InChI=1S/C20H21N3O3/c1-2-26-19-8-7-14-5-3-4-6-16(14)17(19)13-22-9-10-23-15(12-22)11-18(21-23)20(24)25/h3-8,11H,2,9-10,12-13H2,1H3,(H,24,25)
• InChIKey: DXMSSVYXFIAFIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-ethoxynaphthalen-1-yl)methyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[(2-ethoxynaphthalen-1-yl)methyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[(2-ethoxy-1-naphthyl)methyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• 极化性: 39.00497 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 2.9151015
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3899585
• LogD (pH = 7.4): -0.26403818
• Log P: 0.41843826
• 摩尔折射率: 110.5714 cm^3

Provided by Chembridge

• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 3.78
• LOG S: -4.99