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

• ChemBase编号: 761352
• 分子式: C14H14ClN3O3S
• 平均质量: 339.79726
• 单一同位素质量: 339.04444
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)c1sc(cc1)Cl)C2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)c1ccc(s1)Cl
• InChI: InChI=1S/C14H14ClN3O3S/c15-12-3-2-11(22-12)14(21)17-5-6-18-10(8-17)7-9(16-18)1-4-13(19)20/h2-3,7H,1,4-6,8H2,(H,19,20)
• InChIKey: GCGAKKSDACJNKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.7214973
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.027520902
• LogD (pH = 7.4): -1.4878567
• Log P: 1.8112025
• 摩尔折射率: 92.6937 cm^3
• 极化性: 31.178804 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: 0.76
• LOG S: -2.33
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 4