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

• ChemBase编号: 607506
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)Cc2ccncc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)Cc1ccncc1
• InChI: InChI=1S/C17H23N5OS/c1-21-15(19-20-17(21)24-2)11-14-5-9-22(10-6-14)16(23)12-13-3-7-18-8-4-13/h3-4,7-8,14H,5-6,9-12H2,1-2H3
• InChIKey: KQHNFFNJJOPIJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.95864916
• LogD (pH = 7.4): 1.0706326
• Log P: 1.072321
• 摩尔折射率: 97.9362 cm^3
• 极化性: 36.771515 Å^3

Provided by Chembridge

• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 0
• Log P: 1.39
• LOG S: -1.6