5-(2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole

• ChemBase编号: 710476
• 分子式: C17H16N6OS
• 平均质量: 352.41354
• 单一同位素质量: 352.11063016
• SMILES: n12c(sc(n2)CCc2nc(no2)c2cc(ccc2)C)nnc1C1CC1
• Canonical SMILES: Cc1cccc(c1)c1noc(n1)CCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C17H16N6OS/c1-10-3-2-4-12(9-10)15-18-13(24-22-15)7-8-14-21-23-16(11-5-6-11)19-20-17(23)25-14/h2-4,9,11H,5-8H2,1H3
• InChIKey: ROFNEYSXVUTNAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
• IUPAC传统名: 5-(2-{3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}ethyl)-3-(3-methylphenyl)-1,2,4-oxadiazole
• 别名: 3-cyclopropyl-6-{2-[3-(3-methylphenyl)-1,2,4-oxadiazol-5-yl]ethyl}[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.6525683
• LogD (pH = 7.4): 3.6525705
• Log P: 3.6525705
• 摩尔折射率: 127.9226 cm^3
• 极化性: 35.259384 Å^3
• 极化表面积: 82.0 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: 3.09
• LOG S: -4.41
• 极化表面积: 82.0 Å^2
• 可自由旋转的化学键: 5