4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide

• ChemBase编号: 650609
• 分子式: C15H17N5O2S
• 平均质量: 331.39278
• 单一同位素质量: 331.11029581
• SMILES: c1(c2n(ccn2)CCc2ccc(S(=O)(=O)N)cc2)c(nc[nH]1)C
• Canonical SMILES: Cc1nc[nH]c1c1nccn1CCc1ccc(cc1)S(=O)(=O)N
• InChI: InChI=1S/C15H17N5O2S/c1-11-14(19-10-18-11)15-17-7-9-20(15)8-6-12-2-4-13(5-3-12)23(16,21)22/h2-5,7,9-10H,6,8H2,1H3,(H,18,19)(H2,16,21,22)
• InChIKey: VGYFAYMINNGLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]ethyl}benzene-1-sulfonamide
• IUPAC传统名: 4-{2-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]ethyl}benzenesulfonamide
• 别名: 4-[2-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)ethyl]benzenesulfonamide

理论计算性质

JChem

• Acid pKa: 10.384992
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.08370443
• LogD (pH = 7.4): 0.64072853
• Log P: 0.65528846
• 摩尔折射率: 97.9604 cm^3
• 极化性: 34.389545 Å^3
• 极化表面积: 106.66 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: 0.82
• LOG S: -2.32
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 5