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

• ChemBase编号: 474904
• 分子式: C15H23N7OS
• 平均质量: 349.45442
• 单一同位素质量: 349.16847939
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CCn2ncnc2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CCn1cncn1
• InChI: InChI=1S/C15H23N7OS/c1-20-13(18-19-15(20)24-2)9-12-3-6-21(7-4-12)14(23)5-8-22-11-16-10-17-22/h10-12H,3-9H2,1-2H3
• InChIKey: ORWXVFPKJODGPO-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-(1H-1,2,4-triazol-1-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-(1,2,4-triazol-1-yl)propan-1-one
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-[3-(1H-1,2,4-triazol-1-yl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.10799046
• LogD (pH = 7.4): 0.108574264
• Log P: 0.10858171
• 摩尔折射率: 107.647 cm^3
• 极化性: 35.48884 Å^3
• 极化表面积: 81.73 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: 5
• 质子供体: 0
• Log P: -0.59
• LOG S: -2.56
• 极化表面积: 81.73 Å^2
• 可自由旋转的化学键: 6