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

• ChemBase编号: 772526
• 分子式: C11H14N4O3S
• 平均质量: 282.31886
• 单一同位素质量: 282.07866133
• SMILES: n1(c(nnc1)SCCNC(=O)c1oc(cc1)CO)C
• Canonical SMILES: OCc1ccc(o1)C(=O)NCCSc1nncn1C
• InChI: InChI=1S/C11H14N4O3S/c1-15-7-13-14-11(15)19-5-4-12-10(17)9-3-2-8(6-16)18-9/h2-3,7,16H,4-6H2,1H3,(H,12,17)
• InChIKey: JBYLSULQXZAJJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.439918
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.7404177
• LogD (pH = 7.4): -0.7402849
• Log P: -0.74028283
• 摩尔折射率: 73.7095 cm^3
• 极化性: 26.665878 Å^3
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.55
• LOG S: -2.1
• 极化表面积: 93.18 Å^2
• 可自由旋转的化学键: 6