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

• ChemBase编号: 487609
• 分子式: C17H20FN3O3
• 平均质量: 333.3574032
• 单一同位素质量: 333.14886974
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)CCOc1ccc(F)cc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)CCOc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O3/c18-13-1-4-16(5-2-13)24-10-9-20-7-8-21-15(12-20)11-14(19-21)3-6-17(22)23/h1-2,4-5,11H,3,6-10,12H2,(H,22,23)
• InChIKey: FCDPGPAQDDWNTF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7746294
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5580624
• LogD (pH = 7.4): -1.3630296
• Log P: -0.53600776
• 摩尔折射率: 97.666 cm^3
• 极化性: 33.088524 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.34
• LOG S: -4.84
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 7