N-methyl-4-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide

• ChemBase编号: 781171
• 分子式: C15H18N6O2S
• 平均质量: 346.40742
• 单一同位素质量: 346.12119485
• SMILES: n1(c(ncc1)c1ccc(S(=O)(=O)NC)cc1)C(c1n(cnn1)C)C
• Canonical SMILES: CNS(=O)(=O)c1ccc(cc1)c1nccn1C(c1nncn1C)C
• InChI: InChI=1S/C15H18N6O2S/c1-11(14-19-18-10-20(14)3)21-9-8-17-15(21)12-4-6-13(7-5-12)24(22,23)16-2/h4-11,16H,1-3H3
• InChIKey: NTOMKKNZEPQACI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-4-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}benzene-1-sulfonamide
• IUPAC传统名: N-methyl-4-{1-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]imidazol-2-yl}benzenesulfonamide
• 别名: N-methyl-4-{1-[1-(4-methyl-4H-1,2,4-triazol-3-yl)ethyl]-1H-imidazol-2-yl}benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.049316
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.05720877
• LogD (pH = 7.4): 0.42867845
• Log P: 0.44408715
• 摩尔折射率: 102.5669 cm^3
• 极化性: 35.44418 Å^3
• 极化表面积: 94.7 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: 0.37
• LOG S: -2.04
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 4