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

• ChemBase编号: 513627
• 分子式: C17H17ClFN3O3
• 平均质量: 365.7865832
• 单一同位素质量: 365.09424732
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Cc1c(cc(cc1)F)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C17H17ClFN3O3/c18-15-8-12(19)2-1-11(15)7-16(23)21-5-6-22-14(10-21)9-13(20-22)3-4-17(24)25/h1-2,8-9H,3-7,10H2,(H,24,25)
• InChIKey: HZAWNJZIFIHTIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453493
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.19247362
• LogD (pH = 7.4): -1.3878896
• Log P: 1.8551925
• 摩尔折射率: 100.9117 cm^3
• 极化性: 34.142185 Å^3
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.57
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 5