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

• ChemBase编号: 746113
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n12c(cc(n1)CCC(=O)O)CN(Cc1sc(nc1)c1ccccc1)CC2
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)Cc1cnc(s1)c1ccccc1
• InChI: InChI=1S/C19H20N4O2S/c24-18(25)7-6-15-10-16-12-22(8-9-23(16)21-15)13-17-11-20-19(26-17)14-4-2-1-3-5-14/h1-5,10-11H,6-9,12-13H2,(H,24,25)
• InChIKey: HFKDYTYARPYADB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6532848
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.24512336
• LogD (pH = 7.4): -0.6837428
• Log P: 0.29821903
• 摩尔折射率: 121.6041 cm^3
• 极化性: 38.900997 Å^3
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.54
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 6