N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide

• ChemBase编号: 551641
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: n1c(n[nH]c1C)CNC(=O)c1oc(cc1)CSC
• Canonical SMILES: CSCc1ccc(o1)C(=O)NCc1n[nH]c(n1)C
• InChI: InChI=1S/C11H14N4O2S/c1-7-13-10(15-14-7)5-12-11(16)9-4-3-8(17-9)6-18-2/h3-4H,5-6H2,1-2H3,(H,12,16)(H,13,14,15)
• InChIKey: UESVOSYQYDGPJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• IUPAC传统名: N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-5-[(methylsulfanyl)methyl]furan-2-carboxamide
• 别名: 5-[(methylthio)methyl]-N-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]-2-furamide

理论计算性质

JChem

• Acid pKa: 9.045197
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.66268486
• LogD (pH = 7.4): 0.65369153
• Log P: 0.66314054
• 摩尔折射率: 71.3765 cm^3
• 极化性: 25.974339 Å^3
• 极化表面积: 83.81 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: 4
• 质子供体: 2
• Log P: -0.09
• LOG S: -2.38
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5