2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 345849
• 分子式: C17H24N6OS
• 平均质量: 360.47706
• 单一同位素质量: 360.17323042
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: CCc1n[nH]c(n1)SCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H24N6OS/c1-3-15-19-17(21-20-15)25-12-16(24)23-9-7-22(8-10-23)11-14-13(2)5-4-6-18-14/h4-6H,3,7-12H2,1-2H3,(H,19,20,21)
• InChIKey: DXQZHUBNNUQLHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}ethanone
• 别名: 1-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-4-[(3-methyl-2-pyridinyl)methyl]piperazine

理论计算性质

JChem

• 里宾斯基五规则: true
• Acid pKa: 8.247297
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.6315172
• LogD (pH = 7.4): 1.9187082
• Log P: 1.9815284
• 摩尔折射率: 101.2756 cm^3
• 极化性: 38.295555 Å^3
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.13
• LOG S: -1.49
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 6