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

• ChemBase编号: 433652
• 分子式: C12H19N5OS
• 平均质量: 281.37716
• 单一同位素质量: 281.13103125
• SMILES: o1c(nnc1NCCSc1n(ccn1)C)C(C)(C)C
• Canonical SMILES: Cn1ccnc1SCCNc1nnc(o1)C(C)(C)C
• InChI: InChI=1S/C12H19N5OS/c1-12(2,3)9-15-16-10(18-9)13-6-8-19-11-14-5-7-17(11)4/h5,7H,6,8H2,1-4H3,(H,13,16)
• InChIKey: BMCZWLWKLQUKGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.590889
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8163835
• LogD (pH = 7.4): 1.9911104
• Log P: 1.9940234
• 摩尔折射率: 79.1697 cm^3
• 极化性: 28.817728 Å^3
• 极化表面积: 68.77 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: 1.99
• LOG S: -3.38
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 6