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

• ChemBase编号: 743885
• 分子式: C15H22N6OS
• 平均质量: 334.43978
• 单一同位素质量: 334.15758035
• SMILES: n1(c(nnc1SC)CC1CCN(C(=O)Cc2nc[nH]c2)CC1)C
• Canonical SMILES: CSc1nnc(n1C)CC1CCN(CC1)C(=O)Cc1c[nH]cn1
• InChI: InChI=1S/C15H22N6OS/c1-20-13(18-19-15(20)23-2)7-11-3-5-21(6-4-11)14(22)8-12-9-16-10-17-12/h9-11H,3-8H2,1-2H3,(H,16,17)
• InChIKey: JLVCMZGORPNVSF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.99872
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.15978712
• LogD (pH = 7.4): 0.5205801
• Log P: 0.5573738
• 摩尔折射率: 92.6759 cm^3
• 极化性: 34.51133 Å^3
• 极化表面积: 79.7 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: 1
• Log P: 0.71
• LOG S: -2.25
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5