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

• ChemBase编号: 630811
• 分子式: C12H18N6OS
• 平均质量: 294.37592
• 单一同位素质量: 294.12628023
• SMILES: n1(c(nnc1C)SCCNc1oc(nn1)C1CC1)CC
• Canonical SMILES: CCn1c(SCCNc2nnc(o2)C2CC2)nnc1C
• InChI: InChI=1S/C12H18N6OS/c1-3-18-8(2)14-17-12(18)20-7-6-13-11-16-15-10(19-11)9-4-5-9/h9H,3-7H2,1-2H3,(H,13,16)
• InChIKey: IOXFRWZKVHVXBQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.61366
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.49324661
• LogD (pH = 7.4): 0.4936733
• Log P: 0.4937043
• 摩尔折射率: 82.272 cm^3
• 极化性: 29.022703 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -3.18
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 7