1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

• ChemBase编号: 638305
• 分子式: C17H27N5S
• 平均质量: 333.49478
• 单一同位素质量: 333.19871689
• SMILES: n1cnn(c1)CCN1CCN(Cc2sc(cc2)CC(C)C)CC1
• Canonical SMILES: CC(Cc1ccc(s1)CN1CCN(CC1)CCn1ncnc1)C
• InChI: InChI=1S/C17H27N5S/c1-15(2)11-16-3-4-17(23-16)12-21-7-5-20(6-8-21)9-10-22-14-18-13-19-22/h3-4,13-15H,5-12H2,1-2H3
• InChIKey: SFZDKPRQZLIPNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
• IUPAC传统名: 1-{[5-(2-methylpropyl)thiophen-2-yl]methyl}-4-[2-(1,2,4-triazol-1-yl)ethyl]piperazine
• 别名: 1-[(5-isobutyl-2-thienyl)methyl]-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.47903916
• LogD (pH = 7.4): 2.251534
• Log P: 3.039722
• 摩尔折射率: 108.4371 cm^3
• 极化性: 36.917294 Å^3
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.7
• LOG S: -2.08
• 极化表面积: 37.19 Å^2
• 可自由旋转的化学键: 7