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

• ChemBase编号: 664975
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: n1c(noc1CN(C(=O)C(n1nccc1)CC)C)c1cnccc1
• Canonical SMILES: CCC(C(=O)N(Cc1onc(n1)c1cccnc1)C)n1cccn1
• InChI: InChI=1S/C16H18N6O2/c1-3-13(22-9-5-8-18-22)16(23)21(2)11-14-19-15(20-24-14)12-6-4-7-17-10-12/h4-10,13H,3,11H2,1-2H3
• InChIKey: MIUGWHZFCZKBPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3654275
• LogD (pH = 7.4): 1.3712332
• Log P: 1.3713078
• 摩尔折射率: 109.4894 cm^3
• 极化性: 33.508785 Å^3
• 极化表面积: 89.94 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -2.99
• 极化表面积: 89.94 Å^2
• 可自由旋转的化学键: 6