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

• ChemBase编号: 343657
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1cc(c3oc(cc3)C)ccc1)CC2
• Canonical SMILES: OC(=O)CCc1cc2n(n1)CCN(C2)Cc1cccc(c1)c1ccc(o1)C
• InChI: InChI=1S/C21H23N3O3/c1-15-5-7-20(27-15)17-4-2-3-16(11-17)13-23-9-10-24-19(14-23)12-18(22-24)6-8-21(25)26/h2-5,7,11-12H,6,8-10,13-14H2,1H3,(H,25,26)
• InChIKey: MGYGYIOVFJWVAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• IUPAC传统名: 3-(5-{[3-(5-methylfuran-2-yl)phenyl]methyl}-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl)propanoic acid
• 别名: 3-{5-[3-(5-methyl-2-furyl)benzyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl}propanoic acid

理论计算性质

JChem

• Acid pKa: 3.7908247
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.05264207
• LogD (pH = 7.4): -0.35983333
• Log P: 0.045390517
• 摩尔折射率: 114.1868 cm^3
• 极化性: 40.41751 Å^3
• 极化表面积: 71.5 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: 1
• Log P: 2.36
• LOG S: -5.95
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6