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

• ChemBase编号: 713671
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1nc(sc1)C)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1csc(n1)C
• InChI: InChI=1S/C14H18N4O2S/c1-10-15-12(9-21-10)7-17-4-5-18-13(8-17)6-11(16-18)2-3-14(19)20/h6,9H,2-5,7-8H2,1H3,(H,19,20)
• InChIKey: VMLBIGDNRVAYEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6442668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2771617
• LogD (pH = 7.4): -2.6774046
• Log P: -0.80734354
• 摩尔折射率: 90.6369 cm^3
• 极化性: 30.44525 Å^3
• 极化表面积: 71.25 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: 5
• 质子供体: 1
• Log P: -0.29
• LOG S: -3.26
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 5