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

• ChemBase编号: 317371
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(noc1CN(C(=O)Cn1nccc1C)C)c1ccccc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccccc1)C)Cn1nccc1C
• InChI: InChI=1S/C16H17N5O2/c1-12-8-9-17-21(12)11-15(22)20(2)10-14-18-16(19-23-14)13-6-4-3-5-7-13/h3-9H,10-11H2,1-2H3
• InChIKey: UTCQMAFYPYLFSH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7435727
• LogD (pH = 7.4): 1.743891
• Log P: 1.743895
• 摩尔折射率: 107.7781 cm^3
• 极化性: 32.46569 Å^3
• 极化表面积: 77.05 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: 0
• Log P: 2.31
• LOG S: -3.44
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5