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

• ChemBase编号: 582479
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: n1c(noc1CNC(=O)C(n1nccc1)CC)Cc1ccccc1
• Canonical SMILES: CCC(n1cccn1)C(=O)NCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C17H19N5O2/c1-2-14(22-10-6-9-19-22)17(23)18-12-16-20-15(21-24-16)11-13-7-4-3-5-8-13/h3-10,14H,2,11-12H2,1H3,(H,18,23)
• InChIKey: KDBYKNDSYDFAFF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.084991
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.3321614
• LogD (pH = 7.4): 2.3322563
• Log P: 2.3322659
• 摩尔折射率: 100.6848 cm^3
• 极化性: 33.630726 Å^3
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -3.02
• 极化表面积: 85.84 Å^2
• 可自由旋转的化学键: 7