3-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole

• ChemBase编号: 472838
• 分子式: C19H21N7O
• 平均质量: 363.41634
• 单一同位素质量: 363.18075833
• SMILES: c1(c2c(n3nccc3)cc(cc2C)C)nnn(c1)Cc1nc(on1)C(C)C
• Canonical SMILES: Cc1cc(C)c(c(c1)n1cccn1)c1nnn(c1)Cc1noc(n1)C(C)C
• InChI: InChI=1S/C19H21N7O/c1-12(2)19-21-17(23-27-19)11-25-10-15(22-24-25)18-14(4)8-13(3)9-16(18)26-7-5-6-20-26/h5-10,12H,11H2,1-4H3
• InChIKey: OGLJRBAYRFJEOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-(propan-2-yl)-1,2,4-oxadiazole
• IUPAC传统名: 3-({4-[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]-1,2,3-triazol-1-yl}methyl)-5-isopropyl-1,2,4-oxadiazole
• 别名: 3-({4-[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]-1H-1,2,3-triazol-1-yl}methyl)-5-isopropyl-1,2,4-oxadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.2607894
• LogD (pH = 7.4): 4.2608457
• Log P: 4.2608466
• 摩尔折射率: 114.9082 cm^3
• 极化性: 39.726364 Å^3
• 极化表面积: 87.45 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: 2.96
• LOG S: -4.38
• 极化表面积: 87.45 Å^2
• 可自由旋转的化学键: 5