3-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole

• ChemBase编号: 323115
• 分子式: C14H17N5O2S
• 平均质量: 319.38208
• 单一同位素质量: 319.11029581
• SMILES: n12c(sc(n1)c1c(c(on1)C)COC)nnc2C1CCCC1
• Canonical SMILES: COCc1c(C)onc1c1nn2c(s1)nnc2C1CCCC1
• InChI: InChI=1S/C14H17N5O2S/c1-8-10(7-20-2)11(18-21-8)13-17-19-12(9-5-3-4-6-9)15-16-14(19)22-13/h9H,3-7H2,1-2H3
• InChIKey: VQBASIJAAFILQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• IUPAC传统名: 3-{3-cyclopentyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl}-4-(methoxymethyl)-5-methyl-1,2-oxazole
• 别名: 3-cyclopentyl-6-[4-(methoxymethyl)-5-methylisoxazol-3-yl][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): 2.464746
• LogD (pH = 7.4): 2.464748
• Log P: 2.464748
• 摩尔折射率: 115.7556 cm^3
• 极化性: 31.149847 Å^3
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.02
• LOG S: -3.25
• 极化表面积: 78.34 Å^2
• 可自由旋转的化学键: 4