3-[(methylsulfanyl)methyl]-5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole

• ChemBase编号: 408531
• 分子式: C17H19N5OS
• 平均质量: 341.43066
• 单一同位素质量: 341.13103125
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1nc(no1)CSC
• Canonical SMILES: CSCc1noc(n1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H19N5OS/c1-24-11-15-20-16(23-21-15)10-22-8-7-13-14(9-22)19-17(18-13)12-5-3-2-4-6-12/h2-6H,7-11H2,1H3,(H,18,19)
• InChIKey: NDBMAXAXHRBVCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(methylsulfanyl)methyl]-5-({2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• IUPAC传统名: 3-[(methylsulfanyl)methyl]-5-({2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1,2,4-oxadiazole
• 别名: 5-({3-[(methylthio)methyl]-1,2,4-oxadiazol-5-yl}methyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.25602
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8888489
• LogD (pH = 7.4): 2.427851
• Log P: 2.4423666
• 摩尔折射率: 107.0927 cm^3
• 极化性: 36.931545 Å^3
• 极化表面积: 70.84 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: 1
• Log P: 2.22
• LOG S: -2.57
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 5