2-[(3-ethyl-1H-1,2,4-triazol-5-yl)sulfanyl]-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 463573
• 分子式: C17H25N5O3S
• 平均质量: 379.4771
• 单一同位素质量: 379.16781069
• SMILES: n1c([nH]nc1CC)SCC(=O)N1CC(N(Cc2cocc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cocc1)C(=O)CSc1[nH]nc(n1)CC
• InChI: InChI=1S/C17H25N5O3S/c1-2-15-18-17(20-19-15)26-12-16(24)22-6-5-21(14(10-22)3-7-23)9-13-4-8-25-11-13/h4,8,11,14,23H,2-3,5-7,9-10,12H2,1H3,(H,18,19,20)
• InChIKey: XOZGPZJWPFBBSL-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-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(5-ethyl-2H-1,2,4-triazol-3-yl)sulfanyl]-1-[4-(furan-3-ylmethyl)-3-(2-hydroxyethyl)piperazin-1-yl]ethanone
• 别名: 2-[4-{[(3-ethyl-1H-1,2,4-triazol-5-yl)thio]acetyl}-1-(3-furylmethyl)piperazin-2-yl]ethanol

理论计算性质

Provided by Chembridge

• 极化表面积: 98.49 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 2
• Log P: 1.84
• LOG S: -3.54

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 8.250418
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3803952
• LogD (pH = 7.4): 1.0941854
• Log P: 1.1781676
• 摩尔折射率: 102.2548 cm^3
• 极化性: 38.64265 Å^3
• 极化表面积: 98.49 Å^2