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

• ChemBase编号: 366555
• 分子式: C14H19N5O2S
• 平均质量: 321.39796
• 单一同位素质量: 321.12594587
• SMILES: c1(n(cnn1)C)Sc1oc(cc1)CN1CC(=O)N(CC1)CC
• Canonical SMILES: CCN1CCN(CC1=O)Cc1ccc(o1)Sc1nncn1C
• InChI: InChI=1S/C14H19N5O2S/c1-3-19-7-6-18(9-12(19)20)8-11-4-5-13(21-11)22-14-16-15-10-17(14)2/h4-5,10H,3,6-9H2,1-2H3
• InChIKey: KNRXKPMXMIMPSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-one
• IUPAC传统名: 1-ethyl-4-({5-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]furan-2-yl}methyl)piperazin-2-one
• 别名: 1-ethyl-4-({5-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]-2-furyl}methyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.17870912
• LogD (pH = 7.4): 0.38228583
• Log P: 0.38560992
• 摩尔折射率: 86.9498 cm^3
• 极化性: 32.498417 Å^3
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.21
• 极化表面积: 67.4 Å^2
• 可自由旋转的化学键: 5