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

• ChemBase编号: 357991
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: o1c(nnc1C1CCC1)NC(c1ccc(n2ncnc2)cc1)C
• Canonical SMILES: CC(c1ccc(cc1)n1cncn1)Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C16H18N6O/c1-11(19-16-21-20-15(23-16)13-3-2-4-13)12-5-7-14(8-6-12)22-10-17-9-18-22/h5-11,13H,2-4H2,1H3,(H,19,21)
• InChIKey: KUJVPNCWCOKHLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.173021
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9993833
• LogD (pH = 7.4): 1.9987937
• Log P: 1.9994903
• 摩尔折射率: 89.6588 cm^3
• 极化性: 32.60911 Å^3
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.75
• LOG S: -3.04
• 极化表面积: 81.66 Å^2
• 可自由旋转的化学键: 5