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

• ChemBase编号: 686471
• 分子式: C19H17N5O2S
• 平均质量: 379.43558
• 单一同位素质量: 379.11029581
• SMILES: c1(n(cnc1c1ccccc1)Cc1ccc(S(=O)(=O)N)cc1)c1nc[nH]c1
• Canonical SMILES: NS(=O)(=O)c1ccc(cc1)Cn1cnc(c1c1c[nH]cn1)c1ccccc1
• InChI: InChI=1S/C19H17N5O2S/c20-27(25,26)16-8-6-14(7-9-16)11-24-13-23-18(15-4-2-1-3-5-15)19(24)17-10-21-12-22-17/h1-10,12-13H,11H2,(H,21,22)(H2,20,25,26)
• InChIKey: SFMSLVZFFCKYDE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.37842
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.9658499
• LogD (pH = 7.4): 2.2705708
• Log P: 2.2766383
• 摩尔折射率: 103.0407 cm^3
• 极化性: 42.49317 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: 1.69
• LOG S: -3.41
• 极化表面积: 106.66 Å^2
• 可自由旋转的化学键: 5