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

• ChemBase编号: 773371
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: n1(c(nnc1C1CCN(C(=O)CSC)CC1)Cn1c(ncc1)C)C
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1C)Cn1ccnc1C
• InChI: InChI=1S/C16H24N6OS/c1-12-17-6-9-22(12)10-14-18-19-16(20(14)2)13-4-7-21(8-5-13)15(23)11-24-3/h6,9,13H,4-5,7-8,10-11H2,1-3H3
• InChIKey: MVAYYTCYRYSTKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.4110236
• LogD (pH = 7.4): -0.62823296
• Log P: -0.40592992
• 摩尔折射率: 97.2759 cm^3
• 极化性: 36.262672 Å^3
• 极化表面积: 68.84 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: 0.08
• LOG S: -3.12
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 5