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

• ChemBase编号: 544991
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: n1c(noc1C(C)(C)C)Cn1nc(cc1)c1cc(c2ncccn2)ccc1
• Canonical SMILES: CC(c1onc(n1)Cn1ccc(n1)c1cccc(c1)c1ncccn1)(C)C
• InChI: InChI=1S/C20H20N6O/c1-20(2,3)19-23-17(25-27-19)13-26-11-8-16(24-26)14-6-4-7-15(12-14)18-21-9-5-10-22-18/h4-12H,13H2,1-3H3
• InChIKey: DIJNXSMSYACLFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.789848
• LogD (pH = 7.4): 4.79001
• Log P: 4.7900124
• 摩尔折射率: 124.6835 cm^3
• 极化性: 40.323055 Å^3
• 极化表面积: 82.52 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: 6
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.15
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 5