5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methyl-1,2,4-oxadiazole

• ChemBase编号: 636313
• 分子式: C15H16N4O
• 平均质量: 268.31374
• 单一同位素质量: 268.13241115
• SMILES: n1(nc(cc1C)C)Cc1ccc(c2nc(no2)C)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(cc1)Cn1nc(cc1C)C
• InChI: InChI=1S/C15H16N4O/c1-10-8-11(2)19(17-10)9-13-4-6-14(7-5-13)15-16-12(3)18-20-15/h4-8H,9H2,1-3H3
• InChIKey: CBMBISBDSQKXMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methyl-1,2,4-oxadiazole
• IUPAC传统名: 5-{4-[(3,5-dimethylpyrazol-1-yl)methyl]phenyl}-3-methyl-1,2,4-oxadiazole
• 别名: 5-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]phenyl}-3-methyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7800322
• LogD (pH = 7.4): 2.782765
• Log P: 2.7827997
• 摩尔折射率: 99.6573 cm^3
• 极化性: 29.159416 Å^3
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.44
• LOG S: -3.24
• 极化表面积: 56.74 Å^2
• 可自由旋转的化学键: 3