5-cyclobutyl-N-{[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 482397
• 分子式: C13H14N6O
• 平均质量: 270.28986
• 单一同位素质量: 270.1229091
• SMILES: n12c(nnc1cccc2)CNc1oc(nn1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1nnc2n1cccc2
• InChI: InChI=1S/C13H14N6O/c1-2-7-19-10(6-1)15-16-11(19)8-14-13-18-17-12(20-13)9-4-3-5-9/h1-2,6-7,9H,3-5,8H2,(H,14,18)
• InChIKey: KBOKOUAXAZCSOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.069986545
• Log P: 0.08263481
• 摩尔折射率: 77.1258 cm^3
• 极化性: 26.704454 Å^3
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 8.906665
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.08235581

Provided by Chembridge

• Log P: 1.38
• LOG S: -2.34
• 极化表面积: 81.14 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1