3-[1-(1-methylpiperidin-4-yl)-5-[2-(methylsulfanyl)-1,3-thiazol-4-yl]-1H-1,2,4-triazol-3-yl]pyridine

• ChemBase编号: 654339
• 分子式: C17H20N6S2
• 平均质量: 372.5109
• 单一同位素质量: 372.11908667
• SMILES: c1(nc(nn1C1CCN(CC1)C)c1cnccc1)c1nc(sc1)SC
• Canonical SMILES: CSc1scc(n1)c1nc(nn1C1CCN(CC1)C)c1cccnc1
• InChI: InChI=1S/C17H20N6S2/c1-22-8-5-13(6-9-22)23-16(14-11-25-17(19-14)24-2)20-15(21-23)12-4-3-7-18-10-12/h3-4,7,10-11,13H,5-6,8-9H2,1-2H3
• InChIKey: AHDMSPQWDSPUIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.16859557
• LogD (pH = 7.4): 1.4167376
• Log P: 3.1969273
• 摩尔折射率: 135.011 cm^3
• 极化性: 40.380093 Å^3
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.11
• LOG S: -3.56
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 4