3-[5-(4-chloro-2-fluorobenzoyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]propanoic acid

• ChemBase编号: 492338
• 分子式: C16H15ClFN3O3
• 平均质量: 351.7600032
• 单一同位素质量: 351.07859726
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1c(cc(cc1)Cl)F)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C16H15ClFN3O3/c17-10-1-3-13(14(18)7-10)16(24)20-5-6-21-12(9-20)8-11(19-21)2-4-15(22)23/h1,3,7-8H,2,4-6,9H2,(H,22,23)
• InChIKey: QYWBPYHRZGSSDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7498157
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11904389
• LogD (pH = 7.4): -1.412002
• Log P: 1.8750272
• 摩尔折射率: 96.8603 cm^3
• 极化性: 32.12404 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.45
• LOG S: -2.69
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4