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

• ChemBase编号: 684536
• 分子式: C15H24N8OS
• 平均质量: 364.46906
• 单一同位素质量: 364.17937843
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)CCc2nc([nH]n2)N)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C15H24N8OS/c1-22-12(19-21-15(22)25-2)9-10-5-7-23(8-6-10)13(24)4-3-11-17-14(16)20-18-11/h10H,3-9H2,1-2H3,(H3,16,17,18,20)
• InChIKey: TXQHFSYRSJEDNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-4H-1,2,4-triazol-3-yl]methyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-(4-{[4-methyl-5-(methylsulfanyl)-1,2,4-triazol-3-yl]methyl}piperidin-1-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]-1H-1,2,4-triazol-5-amine

理论计算性质

JChem

• Acid pKa: 8.454675
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.45967495
• LogD (pH = 7.4): 0.4560711
• Log P: 0.49211314
• 摩尔折射率: 101.3384 cm^3
• 极化性: 36.64073 Å^3
• 极化表面积: 118.61 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: 2
• Log P: -1.62
• LOG S: -1.78
• 极化表面积: 118.61 Å^2
• 可自由旋转的化学键: 6