3-{1-[(5-cyclobutyl-1,3,4-oxadiazol-2-yl)amino]ethyl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 435990
• 分子式: C10H14N6O2
• 平均质量: 250.25716
• 单一同位素质量: 250.11782372
• SMILES: [nH]1c(n[nH]c1=O)C(Nc1oc(nn1)C1CCC1)C
• Canonical SMILES: CC(c1n[nH]c(=O)[nH]1)Nc1nnc(o1)C1CCC1
• InChI: InChI=1S/C10H14N6O2/c1-5(7-12-9(17)15-13-7)11-10-16-14-8(18-10)6-3-2-4-6/h5-6H,2-4H2,1H3,(H,11,16)(H2,12,13,15,17)
• InChIKey: JGCNRQHWBHGKBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.177306
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.16852514
• LogD (pH = 7.4): 0.105797954
• Log P: 0.16937815
• 摩尔折射率: 64.192 cm^3
• 极化性: 23.020285 Å^3
• 极化表面积: 104.44 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: 3
• Log P: -0.75
• LOG S: -1.37
• 极化表面积: 112.49 Å^2
• 可自由旋转的化学键: 4