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

• ChemBase编号: 824493
• 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(c3cc(cc(c3)C)C)CC1)CC2)C(=O)O
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCC(CC1)N1CCn2c(C1)cc(n2)C(=O)O
• InChI: InChI=1S/C20H26N4O2/c1-14-9-15(2)11-17(10-14)22-5-3-16(4-6-22)23-7-8-24-18(13-23)12-19(21-24)20(25)26/h9-12,16H,3-8,13H2,1-2H3,(H,25,26)
• InChIKey: SZKPXECASADDGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• IUPAC传统名: 5-[1-(3,5-dimethylphenyl)piperidin-4-yl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylic acid
• 别名: 5-[1-(3,5-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: 2.8752832
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.35932916
• LogD (pH = 7.4): -0.01117191
• Log P: 0.34968764
• 摩尔折射率: 114.3288 cm^3
• 极化性: 38.459515 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: 1.05
• LOG S: -2.68
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 3