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

• ChemBase编号: 728322
• 分子式: C15H17N5O
• 平均质量: 283.32838
• 单一同位素质量: 283.14331019
• SMILES: n1(nc(cc1C)C)c1cc(CNc2oc(nn2)C)ccc1
• Canonical SMILES: Cc1nnc(o1)NCc1cccc(c1)n1nc(cc1C)C
• InChI: InChI=1S/C15H17N5O/c1-10-7-11(2)20(19-10)14-6-4-5-13(8-14)9-16-15-18-17-12(3)21-15/h4-8H,9H2,1-3H3,(H,16,18)
• InChIKey: QRIPILGVRPLJSP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.873121
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.374683
• LogD (pH = 7.4): 1.3758461
• Log P: 1.3760015
• 摩尔折射率: 83.8069 cm^3
• 极化性: 30.371288 Å^3
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.73
• 极化表面积: 68.77 Å^2
• 可自由旋转的化学键: 4