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

• ChemBase编号: 445515
• 分子式: C15H19N5OS
• 平均质量: 317.40926
• 单一同位素质量: 317.13103125
• SMILES: c1(oc(nn1)C(C)(C)C)N(Cc1cc(n[nH]1)c1sccc1)C
• Canonical SMILES: CN(c1nnc(o1)C(C)(C)C)Cc1[nH]nc(c1)c1cccs1
• InChI: InChI=1S/C15H19N5OS/c1-15(2,3)13-18-19-14(21-13)20(4)9-10-8-11(17-16-10)12-6-5-7-22-12/h5-8H,9H2,1-4H3,(H,16,17)
• InChIKey: DFURPXSGVVWRHC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-tert-butyl-N-methyl-N-{[3-(thiophen-2-yl)-1H-pyrazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine
• IUPAC传统名: 5-tert-butyl-N-methyl-N-{[5-(thiophen-2-yl)-2H-pyrazol-3-yl]methyl}-1,3,4-oxadiazol-2-amine
• 别名: 5-tert-butyl-N-methyl-N-{[3-(2-thienyl)-1H-pyrazol-5-yl]methyl}-1,3,4-oxadiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.683054
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4284348
• LogD (pH = 7.4): 3.42846
• Log P: 3.4284625
• 摩尔折射率: 88.8602 cm^3
• 极化性: 33.566193 Å^3
• 极化表面积: 70.84 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: 4
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.82
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5