3-cyclopropyl-1-(4-methanesulfonylphenyl)-5-(5-propyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole

• ChemBase编号: 638394
• 分子式: C18H20N4O3S
• 平均质量: 372.4414
• 单一同位素质量: 372.12561152
• SMILES: c1(nc(nn1c1ccc(S(=O)(=O)C)cc1)C1CC1)c1noc(c1)CCC
• Canonical SMILES: CCCc1onc(c1)c1nc(nn1c1ccc(cc1)S(=O)(=O)C)C1CC1
• InChI: InChI=1S/C18H20N4O3S/c1-3-4-14-11-16(21-25-14)18-19-17(12-5-6-12)20-22(18)13-7-9-15(10-8-13)26(2,23)24/h7-12H,3-6H2,1-2H3
• InChIKey: BFVOKGNIZMXYDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopropyl-1-(4-methanesulfonylphenyl)-5-(5-propyl-1,2-oxazol-3-yl)-1H-1,2,4-triazole
• IUPAC传统名: 3-cyclopropyl-1-(4-methanesulfonylphenyl)-5-(5-propyl-1,2-oxazol-3-yl)-1,2,4-triazole
• 别名: 3-cyclopropyl-1-[4-(methylsulfonyl)phenyl]-5-(5-propylisoxazol-3-yl)-1H-1,2,4-triazole

理论计算性质

JChem

• Acid pKa: 19.742462
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.380193
• LogD (pH = 7.4): 3.3801944
• Log P: 3.3801944
• 摩尔折射率: 110.0673 cm^3
• 极化性: 38.9493 Å^3
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.68
• LOG S: -4.2
• 极化表面积: 90.88 Å^2
• 可自由旋转的化学键: 6