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

• ChemBase编号: 656112
• 分子式: C18H21N3O3S
• 平均质量: 359.44264
• 单一同位素质量: 359.13036255
• SMILES: c12n(nc(c1)CCC(=O)O)CCN(C2)C(=O)CSc1c(C)cccc1
• Canonical SMILES: OC(=O)CCc1nn2c(c1)CN(CC2)C(=O)CSc1ccccc1C
• InChI: InChI=1S/C18H21N3O3S/c1-13-4-2-3-5-16(13)25-12-17(22)20-8-9-21-15(11-20)10-14(19-21)6-7-18(23)24/h2-5,10H,6-9,11-12H2,1H3,(H,23,24)
• InChIKey: XRNWYQZLZRBUFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8453486
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.1162668
• LogD (pH = 7.4): -1.4640965
• Log P: 1.7789855
• 摩尔折射率: 108.6152 cm^3
• 极化性: 37.282253 Å^3
• 极化表面积: 75.43 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: 4
• 质子供体: 1
• Log P: 1.57
• LOG S: -3.16
• 极化表面积: 75.43 Å^2
• 可自由旋转的化学键: 6