1-[4-(thian-4-yl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase编号: 676366
• 分子式: C17H28N4OS
• 平均质量: 336.49542
• 单一同位素质量: 336.19838254
• SMILES: n1(nc(c(c1C)C)C)CC(=O)N1CCN(CC1)C1CCSCC1
• Canonical SMILES: O=C(N1CCN(CC1)C1CCSCC1)Cn1nc(c(c1C)C)C
• InChI: InChI=1S/C17H28N4OS/c1-13-14(2)18-21(15(13)3)12-17(22)20-8-6-19(7-9-20)16-4-10-23-11-5-16/h16H,4-12H2,1-3H3
• InChIKey: WVFIOFKSNFHVFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(thian-4-yl)piperazin-1-yl]-2-(trimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC传统名: 1-[4-(thian-4-yl)piperazin-1-yl]-2-(trimethylpyrazol-1-yl)ethanone
• 别名: 1-(tetrahydro-2H-thiopyran-4-yl)-4-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.2362988
• LogD (pH = 7.4): 0.50145626
• Log P: 1.0636314
• 摩尔折射率: 107.9472 cm^3
• 极化性: 37.020687 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.18
• LOG S: -3.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 3