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

• ChemBase编号: 778602
• 分子式: C11H14N4O2S
• 平均质量: 266.31946
• 单一同位素质量: 266.08374671
• SMILES: n1c([nH]nc1C)SCCNC(=O)c1c(occ1)C
• Canonical SMILES: Cc1n[nH]c(n1)SCCNC(=O)c1ccoc1C
• InChI: InChI=1S/C11H14N4O2S/c1-7-9(3-5-17-7)10(16)12-4-6-18-11-13-8(2)14-15-11/h3,5H,4,6H2,1-2H3,(H,12,16)(H,13,14,15)
• InChIKey: WOQLZTJGPLSCRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.3575735
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.3781848
• LogD (pH = 7.4): 1.3347034
• Log P: 1.3787848
• 摩尔折射率: 71.7065 cm^3
• 极化性: 25.910997 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: 1.11
• LOG S: -3.6
• 极化表面积: 83.81 Å^2
• 可自由旋转的化学键: 5