2-({[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole

• ChemBase编号: 787853
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1(nc(nc1CSc1oc(nn1)C)C1CC1)c1cc(c(cc1)C)C
• Canonical SMILES: Cc1nnc(o1)SCc1nc(nn1c1ccc(c(c1)C)C)C1CC1
• InChI: InChI=1S/C17H19N5OS/c1-10-4-7-14(8-11(10)2)22-15(18-16(21-22)13-5-6-13)9-24-17-20-19-12(3)23-17/h4,7-8,13H,5-6,9H2,1-3H3
• InChIKey: HUSSKKMFLODUNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• IUPAC传统名: 2-({[5-cyclopropyl-2-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]methyl}sulfanyl)-5-methyl-1,3,4-oxadiazole
• 别名: 2-({[3-cyclopropyl-1-(3,4-dimethylphenyl)-1H-1,2,4-triazol-5-yl]methyl}thio)-5-methyl-1,3,4-oxadiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5714357
• LogD (pH = 7.4): 3.5714493
• Log P: 3.5714495
• 摩尔折射率: 97.3855 cm^3
• 极化性: 36.162334 Å^3
• 极化表面积: 69.63 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: 5
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.68
• 极化表面积: 69.63 Å^2
• 可自由旋转的化学键: 5