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

• ChemBase编号: 344391
• 分子式: C18H25N5OS
• 平均质量: 359.489
• 单一同位素质量: 359.17798145
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CCc2cnccc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CCc1cccnc1
• InChI: InChI=1S/C18H25N5OS/c1-22-16(20-21-18(22)25-2)12-14-7-10-23(11-8-14)17(24)6-5-15-4-3-9-19-13-15/h3-4,9,13-14H,5-8,10-12H2,1-2H3
• InChIKey: HIZNCOCWLDTJDT-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)-3-(pyridin-3-yl)propan-1-one
• IUPAC传统名: 1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-(pyridin-3-yl)propan-1-one
• 别名: 3-[3-(4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)-3-oxopropyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4246298
• LogD (pH = 7.4): 1.5155632
• Log P: 1.5168898
• 摩尔折射率: 102.5372 cm^3
• 极化性: 38.611298 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.26
• LOG S: -1.61
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6