5-cyclobutyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 612371
• 分子式: C12H17N5OS
• 平均质量: 279.36128
• 单一同位素质量: 279.11538119
• SMILES: o1c(nnc1NCc1n(c(nc1)SC)C)C1CCC1
• Canonical SMILES: CSc1ncc(n1C)CNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C12H17N5OS/c1-17-9(7-14-12(17)19-2)6-13-11-16-15-10(18-11)8-4-3-5-8/h7-8H,3-6H2,1-2H3,(H,13,16)
• InChIKey: NHFQTPKKPYKZET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.902193
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.426553
• LogD (pH = 7.4): 1.518631
• Log P: 1.5212907
• 摩尔折射率: 77.6654 cm^3
• 极化性: 28.098112 Å^3
• 极化表面积: 68.77 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: 1
• Log P: 1.16
• LOG S: -3.1
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 5