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

• ChemBase编号: 372441
• 分子式: C14H17N7OS
• 平均质量: 331.39608
• 单一同位素质量: 331.1215292
• SMILES: c1(nn2c(c1)CNCC2)c1n(Cc2nc(no2)CSC)ccn1
• Canonical SMILES: CSCc1noc(n1)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C14H17N7OS/c1-23-9-12-17-13(22-19-12)8-20-4-3-16-14(20)11-6-10-7-15-2-5-21(10)18-11/h3-4,6,15H,2,5,7-9H2,1H3
• InChIKey: FEUISDRMTLIKMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.547819
• LogD (pH = 7.4): 0.26831898
• Log P: 0.83655834
• 摩尔折射率: 110.3593 cm^3
• 极化性: 33.70839 Å^3
• 极化表面积: 86.59 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: 6
• 质子供体: 1
• Log P: -1.27
• LOG S: -0.83
• 极化表面积: 86.59 Å^2
• 可自由旋转的化学键: 5