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

• ChemBase编号: 673862
• 分子式: C12H16N4O2S
• 平均质量: 280.34604
• 单一同位素质量: 280.09939677
• SMILES: n1(c(nnc1SCC)C(NC(=O)c1occc1)C)C
• Canonical SMILES: CCSc1nnc(n1C)C(NC(=O)c1ccco1)C
• InChI: InChI=1S/C12H16N4O2S/c1-4-19-12-15-14-10(16(12)3)8(2)13-11(17)9-6-5-7-18-9/h5-8H,4H2,1-3H3,(H,13,17)
• InChIKey: VYYPLZXALCNOHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.971598
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1844372
• LogD (pH = 7.4): 1.1844637
• Log P: 1.1844641
• 摩尔折射率: 75.9552 cm^3
• 极化性: 27.821373 Å^3
• 极化表面积: 72.95 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: 1
• Log P: 0.01
• LOG S: -4.07
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 4