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

• ChemBase编号: 488485
• 分子式: C16H24N6OS
• 平均质量: 348.46636
• 单一同位素质量: 348.17323042
• SMILES: c1(n(c(nn1)C1CCN(C(=O)CSC)CC1)CC)Cn1nccc1
• Canonical SMILES: CSCC(=O)N1CCC(CC1)c1nnc(n1CC)Cn1cccn1
• InChI: InChI=1S/C16H24N6OS/c1-3-22-14(11-21-8-4-7-17-21)18-19-16(22)13-5-9-20(10-6-13)15(23)12-24-2/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: QLNCOLIDCLBNBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethan-1-one
• IUPAC传统名: 1-{4-[4-ethyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-2-(methylsulfanyl)ethanone
• 别名: 4-[4-ethyl-5-(1H-pyrazol-1-ylmethyl)-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): 0.1501859
• LogD (pH = 7.4): 0.15046376
• Log P: 0.1504673
• 摩尔折射率: 108.6357 cm^3
• 极化性: 36.331753 Å^3
• 极化表面积: 68.84 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: 4
• 质子供体: 0
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 68.84 Å^2
• 可自由旋转的化学键: 6