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

• ChemBase编号: 817776
• 分子式: C13H18N4O2S
• 平均质量: 294.37262
• 单一同位素质量: 294.11504684
• SMILES: n1n(cc(n1)CC(SC)C)Cc1oc(C(=O)NC)cc1
• Canonical SMILES: CSC(Cc1nnn(c1)Cc1ccc(o1)C(=O)NC)C
• InChI: InChI=1S/C13H18N4O2S/c1-9(20-3)6-10-7-17(16-15-10)8-11-4-5-12(19-11)13(18)14-2/h4-5,7,9H,6,8H2,1-3H3,(H,14,18)
• InChIKey: SFZAFDPWXWMSLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.071988
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3015736
• LogD (pH = 7.4): 1.3015777
• Log P: 1.3015778
• 摩尔折射率: 90.3152 cm^3
• 极化性: 29.565638 Å^3
• 极化表面积: 72.95 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: 4
• 质子供体: 1
• Log P: 0.46
• LOG S: -1.74
• 极化表面积: 72.95 Å^2
• 可自由旋转的化学键: 6