N-{[4-(furan-2-ylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

• ChemBase编号: 649941
• 分子式: C10H14N4O4S
• 平均质量: 286.30756
• 单一同位素质量: 286.07357595
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)Cc1occc1
• Canonical SMILES: O=c1[nH]nc(n1Cc1ccco1)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C10H14N4O4S/c1-13(19(2,16)17)7-9-11-12-10(15)14(9)6-8-4-3-5-18-8/h3-5H,6-7H2,1-2H3,(H,12,15)
• InChIKey: ZZNHGGBXDXPSOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[4-(furan-2-ylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{[4-(furan-2-ylmethyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide
• 别名: N-{[4-(2-furylmethyl)-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl]methyl}-N-methylmethanesulfonamide

理论计算性质

JChem

• Acid pKa: 9.300161
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.93809456
• LogD (pH = 7.4): -0.9430515
• Log P: -0.93803096
• 摩尔折射率: 66.367 cm^3
• 极化性: 26.099283 Å^3
• 极化表面积: 95.22 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.54
• LOG S: -2.14
• 极化表面积: 101.2 Å^2
• 可自由旋转的化学键: 4