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

• ChemBase编号: 455826
• 分子式: C21H23N5O3
• 平均质量: 393.43902
• 单一同位素质量: 393.18008962
• SMILES: c1(C(=O)N2Cc3n(nc(c3)CCC(=O)O)CC2)cc(n[nH]1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C21H23N5O3/c1-2-14-3-5-15(6-4-14)18-12-19(23-22-18)21(29)25-9-10-26-17(13-25)11-16(24-26)7-8-20(27)28/h3-6,11-12H,2,7-10,13H2,1H3,(H,22,23)(H,27,28)
• InChIKey: CCONOIRSLLLOTI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8317065
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.6663774
• LogD (pH = 7.4): -0.9108794
• Log P: 2.3435314
• 摩尔折射率: 119.8104 cm^3
• 极化性: 41.763172 Å^3
• 极化表面积: 104.11 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: 5
• 质子供体: 2
• Log P: 0.39
• LOG S: -2.4
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6