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

• ChemBase编号: 857773
• 分子式: C11H13BrN4O3S
• 平均质量: 361.21492
• 单一同位素质量: 359.9891733
• SMILES: n1(c(n[nH]c1=O)CN(S(=O)(=O)C)C)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)n1c(n[nH]c1=O)CN(S(=O)(=O)C)C
• InChI: InChI=1S/C11H13BrN4O3S/c1-15(20(2,18)19)7-10-13-14-11(17)16(10)9-5-3-4-8(12)6-9/h3-6H,7H2,1-2H3,(H,14,17)
• InChIKey: LSEMEOBSIBVHSZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.98983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.70383036
• LogD (pH = 7.4): 0.69377285
• Log P: 0.70396036
• 摩尔折射率: 76.7639 cm^3
• 极化性: 30.218319 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.79
• 极化表面积: 88.06 Å^2
• 可自由旋转的化学键: 3