5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid

• ChemBase编号: 666211
• 分子式: C18H23N3O4
• 平均质量: 345.39292
• 单一同位素质量: 345.16885623
• SMILES: c1(nn2c(c1)CN(C(Cc1cc(c(cc1)OC)OC)C)CC2)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CCn2c(C1)cc(n2)C(=O)O)C
• InChI: InChI=1S/C18H23N3O4/c1-12(8-13-4-5-16(24-2)17(9-13)25-3)20-6-7-21-14(11-20)10-15(19-21)18(22)23/h4-5,9-10,12H,6-8,11H2,1-3H3,(H,22,23)
• InChIKey: QPUUVWWLKLRBKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[2-(3,4-dimethoxyphenyl)-1-methylethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1331525
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.47243562
• LogD (pH = 7.4): -0.7458632
• Log P: -0.47176185
• 摩尔折射率: 105.0096 cm^3
• 极化性: 35.822594 Å^3
• 极化表面积: 76.82 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: 0.03
• LOG S: -1.74
• 极化表面积: 76.82 Å^2
• 可自由旋转的化学键: 6