4-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole

• ChemBase编号: 644632
• 分子式: C17H22N6S2
• 平均质量: 374.52678
• 单一同位素质量: 374.13473673
• SMILES: n1(c(nnc1SC)CC1CCN(Cc2c3nsnc3ccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)Cc1cccc2c1nsn2
• InChI: InChI=1S/C17H22N6S2/c1-22-15(18-19-17(22)24-2)10-12-6-8-23(9-7-12)11-13-4-3-5-14-16(13)21-25-20-14/h3-5,12H,6-11H2,1-2H3
• InChIKey: RBBQSESHHYDTIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole
• IUPAC传统名: 4-[(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole
• 别名: 4-[(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)methyl]-2,1,3-benzothiadiazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.47554943
• LogD (pH = 7.4): 2.24981
• Log P: 3.0968616
• 摩尔折射率: 106.195 cm^3
• 极化性: 40.600487 Å^3
• 极化表面积: 59.73 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: 2.4
• LOG S: -2.97
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 5