4-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)-2-methylpyridine

• ChemBase编号: 345420
• 分子式: C16H20N6OS
• 平均质量: 344.4346
• 单一同位素质量: 344.14193029
• SMILES: n1(nc(nc1CSc1oc(nn1)CC)C(C)C)c1cc(ncc1)C
• Canonical SMILES: CCc1nnc(o1)SCc1nc(nn1c1ccnc(c1)C)C(C)C
• InChI: InChI=1S/C16H20N6OS/c1-5-14-19-20-16(23-14)24-9-13-18-15(10(2)3)21-22(13)12-6-7-17-11(4)8-12/h6-8,10H,5,9H2,1-4H3
• InChIKey: ZPLHATAHGXHWLL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-3-(propan-2-yl)-1H-1,2,4-triazol-1-yl)-2-methylpyridine
• IUPAC传统名: 4-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]methyl}-3-isopropyl-1,2,4-triazol-1-yl)-2-methylpyridine
• 别名: 4-(5-{[(5-ethyl-1,3,4-oxadiazol-2-yl)thio]methyl}-3-isopropyl-1H-1,2,4-triazol-1-yl)-2-methylpyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1716688
• LogD (pH = 7.4): 1.9765058
• Log P: 2.6582005
• 摩尔折射率: 96.1668 cm^3
• 极化性: 36.07974 Å^3
• 极化表面积: 82.52 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: 2.1
• LOG S: -3.5
• 极化表面积: 82.52 Å^2
• 可自由旋转的化学键: 6