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

• ChemBase编号: 576046
• 分子式: C20H20ClN3O3
• 平均质量: 385.8441
• 单一同位素质量: 385.1193192
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1oc(c3c(Cl)cccc3)cc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1ccc(o1)c1ccccc1Cl
• InChI: InChI=1S/C20H20ClN3O3/c21-18-4-2-1-3-17(18)19-7-6-16(27-19)13-23-9-10-24-15(12-23)11-14(22-24)5-8-20(25)26/h1-4,6-7,11H,5,8-10,12-13H2,(H,25,26)
• InChIKey: KLYHCMSJMLKIHU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6619005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5659723
• LogD (pH = 7.4): -0.23625709
• Log P: 0.59468955
• 摩尔折射率: 113.7194 cm^3
• 极化性: 40.541332 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: 2.37
• LOG S: -6.11
• 极化表面积: 71.5 Å^2
• 可自由旋转的化学键: 6