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

• ChemBase编号: 593649
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: c1(nn2c(c1)CN(C1CCN(c3c(c(ccc3)C)C)CC1)CC2)C(=O)O
• Canonical SMILES: OC(=O)c1nn2c(c1)CN(CC2)C1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C20H26N4O2/c1-14-4-3-5-19(15(14)2)22-8-6-16(7-9-22)23-10-11-24-17(13-23)12-18(21-24)20(25)26/h3-5,12,16H,6-11,13H2,1-2H3,(H,25,26)
• InChIKey: RJZBIBSZXAREMP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.876557
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35935813
• LogD (pH = 7.4): -0.014116322
• Log P: 0.3499269
• 摩尔折射率: 114.3288 cm^3
• 极化性: 38.459476 Å^3
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.64
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3