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

• ChemBase编号: 386565
• 分子式: C10H15N7OS
• 平均质量: 281.3374
• 单一同位素质量: 281.10587914
• SMILES: c1(n(nnn1)C)SCCNc1oc(nn1)C1CCC1
• Canonical SMILES: Cn1nnnc1SCCNc1nnc(o1)C1CCC1
• InChI: InChI=1S/C10H15N7OS/c1-17-10(14-15-16-17)19-6-5-11-9-13-12-8(18-9)7-3-2-4-7/h7H,2-6H2,1H3,(H,11,13)
• InChIKey: BBSMWUZSCHMZAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.613971
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6931013
• LogD (pH = 7.4): 0.69308645
• Log P: 0.6931118
• 摩尔折射率: 87.0926 cm^3
• 极化性: 26.458445 Å^3
• 极化表面积: 94.55 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: 6
• 质子供体: 1
• Log P: 0.86
• LOG S: -1.92
• 极化表面积: 94.55 Å^2
• 可自由旋转的化学键: 6