3-{5-[3-(2-methylphenyl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

• ChemBase编号: 591313
• 分子式: C23H23N3O3
• 平均质量: 389.44702
• 单一同位素质量: 389.17394161
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1cc(c3c(C)cccc3)ccc1)C2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)C(=O)c1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C23H23N3O3/c1-16-5-2-3-8-21(16)17-6-4-7-18(13-17)23(29)25-11-12-26-20(15-25)14-19(24-26)9-10-22(27)28/h2-8,13-14H,9-12,15H2,1H3,(H,27,28)
• InChIKey: IJFAKGUILFIWTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[3-(2-methylphenyl)benzoyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• IUPAC传统名: 3-{5-[3-(2-methylphenyl)benzoyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanoic acid
• 别名: 3-{5-[(2'-methyl-3-biphenylyl)carbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.812463
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5941356
• LogD (pH = 7.4): 0.03012644
• Log P: 3.2889273
• 摩尔折射率: 122.0165 cm^3
• 极化性: 43.093773 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.58
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5