3-({3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methoxy)-2-ethyl-6-methylpyridine

• ChemBase编号: 786111
• 分子式: C15H17N5OS
• 平均质量: 315.39338
• 单一同位素质量: 315.11538119
• SMILES: n12c(sc(n2)COc2c(nc(cc2)C)CC)nnc1C1CC1
• Canonical SMILES: CCc1nc(C)ccc1OCc1nn2c(s1)nnc2C1CC1
• InChI: InChI=1S/C15H17N5OS/c1-3-11-12(7-4-9(2)16-11)21-8-13-19-20-14(10-5-6-10)17-18-15(20)22-13/h4,7,10H,3,5-6,8H2,1-2H3
• InChIKey: HXBNANSLVVZIQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methoxy)-2-ethyl-6-methylpyridine
• IUPAC传统名: 3-({3-cyclopropyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}methoxy)-2-ethyl-6-methylpyridine
• 别名: 3-cyclopropyl-6-{[(2-ethyl-6-methylpyridin-3-yl)oxy]methyl}[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): 1.49218
• LogD (pH = 7.4): 2.0931087
• Log P: 2.1106784
• 摩尔折射率: 105.721 cm^3
• 极化性: 31.58739 Å^3
• 极化表面积: 65.2 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: 2.26
• LOG S: -3.43
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 5