5-cyclobutyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine

• ChemBase编号: 742599
• 分子式: C12H16N6O
• 平均质量: 260.29504
• 单一同位素质量: 260.13855916
• SMILES: n12c(nnc1CCC2)CNc1oc(nn1)C1CCC1
• Canonical SMILES: C1CC(C1)c1nnc(o1)NCc1nnc2n1CCC2
• InChI: InChI=1S/C12H16N6O/c1-3-8(4-1)11-16-17-12(19-11)13-7-10-15-14-9-5-2-6-18(9)10/h8H,1-7H2,(H,13,17)
• InChIKey: SBTCTNSOAAMKSV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyclobutyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-cyclobutyl-N-{5H,6H,7H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-cyclobutyl-N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 8.924392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24892643
• LogD (pH = 7.4): -0.26054856
• Log P: -0.24839506
• 摩尔折射率: 72.4349 cm^3
• 极化性: 25.236732 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: -0.04
• LOG S: -2.07
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 4