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

• ChemBase编号: 338232
• 分子式: C17H20N4O3S
• 平均质量: 360.4307
• 单一同位素质量: 360.12561152
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C(=O)Nc1c(SC)cccc1)C2
• Canonical SMILES: CSc1ccccc1NC(=O)N1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H20N4O3S/c1-25-15-5-3-2-4-14(15)18-17(24)20-8-9-21-13(11-20)10-12(19-21)6-7-16(22)23/h2-5,10H,6-9,11H2,1H3,(H,18,24)(H,22,23)
• InChIKey: PIWQVGJMSSRPSU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8566046
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.15828669
• LogD (pH = 7.4): -1.4275334
• Log P: 1.8100222
• 摩尔折射率: 109.0593 cm^3
• 极化性: 36.660984 Å^3
• 极化表面积: 87.46 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: 2
• Log P: 0.33
• LOG S: -3.42
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 5