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

• ChemBase编号: 530663
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1(nc(c(c1C)CC(=O)N(Cc1nc(on1)C)CC)C)c1ccccc1
• Canonical SMILES: CCN(C(=O)Cc1c(C)nn(c1C)c1ccccc1)Cc1noc(n1)C
• InChI: InChI=1S/C19H23N5O2/c1-5-23(12-18-20-15(4)26-22-18)19(25)11-17-13(2)21-24(14(17)3)16-9-7-6-8-10-16/h6-10H,5,11-12H2,1-4H3
• InChIKey: ZYWGBFXJCFPQPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2236354
• LogD (pH = 7.4): 2.2245257
• Log P: 2.2245371
• 摩尔折射率: 101.0128 cm^3
• 极化性: 37.811565 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: 1.3
• LOG S: -2.88
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 6