5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 536650
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: n12c(nnc1CCCC2)CNc1oc(nn1)CC
• Canonical SMILES: CCc1nnc(o1)NCc1nnc2n1CCCC2
• InChI: InChI=1S/C11H16N6O/c1-2-10-15-16-11(18-10)12-7-9-14-13-8-5-3-4-6-17(8)9/h2-7H2,1H3,(H,12,16)
• InChIKey: FJKXPOOHKSEKSA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-ethyl-N-{5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-ethyl-N-(5,6,7,8-tetrahydro[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 9.033895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.32816064
• LogD (pH = 7.4): -0.33713397
• Log P: -0.32765543
• 摩尔折射率: 69.6626 cm^3
• 极化性: 24.121021 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.13
• LOG S: -1.73
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4