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

• ChemBase编号: 787927
• 分子式: C17H21N3O2S
• 平均质量: 331.43254
• 单一同位素质量: 331.13544793
• SMILES: n12c(cc(n1)CCC(=O)O)CN(CC2)Cc1ccc(SC)cc1
• Canonical SMILES: CSc1ccc(cc1)CN1CCn2c(C1)cc(n2)CCC(=O)O
• InChI: InChI=1S/C17H21N3O2S/c1-23-16-5-2-13(3-6-16)11-19-8-9-20-15(12-19)10-14(18-20)4-7-17(21)22/h2-3,5-6,10H,4,7-9,11-12H2,1H3,(H,21,22)
• InChIKey: DQTDZRVGXYMMCX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.8042803
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.23460394
• LogD (pH = 7.4): -0.6203463
• Log P: -0.24320439
• 摩尔折射率: 104.2689 cm^3
• 极化性: 35.726322 Å^3
• 极化表面积: 58.36 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: 1.31
• LOG S: -4.81
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6