N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

• ChemBase编号: 498844
• 分子式: C13H19N5O2
• 平均质量: 277.32226
• 单一同位素质量: 277.15387487
• SMILES: C(=O)(C(n1nccc1)CC)N(Cc1nnc(o1)CC)C
• Canonical SMILES: CCC(C(=O)N(Cc1nnc(o1)CC)C)n1cccn1
• InChI: InChI=1S/C13H19N5O2/c1-4-10(18-8-6-7-14-18)13(19)17(3)9-12-16-15-11(5-2)20-12/h6-8,10H,4-5,9H2,1-3H3
• InChIKey: QRECBJUGRNAENF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide
• IUPAC传统名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(pyrazol-1-yl)butanamide
• 别名: N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-N-methyl-2-(1H-pyrazol-1-yl)butanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.21336068
• LogD (pH = 7.4): 0.21346389
• Log P: 0.21346521
• 摩尔折射率: 85.6123 cm^3
• 极化性: 27.764118 Å^3
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.75
• LOG S: -1.86
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6