4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(propane-1-sulfonyl)piperidine

• ChemBase编号: 325596
• 分子式: C13H24N4O2S2
• 平均质量: 332.48526
• 单一同位素质量: 332.13406803
• SMILES: n1(c(nnc1SC)CC1CCN(S(=O)(=O)CCC)CC1)C
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)Cc1nnc(n1C)SC
• InChI: InChI=1S/C13H24N4O2S2/c1-4-9-21(18,19)17-7-5-11(6-8-17)10-12-14-15-13(20-3)16(12)2/h11H,4-10H2,1-3H3
• InChIKey: WIQDVDBRAFLQRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}-1-(propane-1-sulfonyl)piperidine
• IUPAC传统名: 4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}-1-(propane-1-sulfonyl)piperidine
• 别名: 4-{[4-methyl-5-(methylthio)-4H-1,2,4-triazol-3-yl]methyl}-1-(propylsulfonyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.98186386
• LogD (pH = 7.4): 0.9822077
• Log P: 0.9822121
• 摩尔折射率: 88.3686 cm^3
• 极化性: 34.061977 Å^3
• 极化表面积: 68.09 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: 4
• 质子供体: 0
• Log P: 0.8
• LOG S: -2.31
• 极化表面积: 68.09 Å^2
• 可自由旋转的化学键: 5