N-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide

• ChemBase编号: 832877
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(c(ncn1CCN(S(=O)(=O)C)C)c1ccccc1)c1ncc[nH]1
• Canonical SMILES: CN(S(=O)(=O)C)CCn1cnc(c1c1ncc[nH]1)c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-20(24(2,22)23)10-11-21-12-19-14(13-6-4-3-5-7-13)15(21)16-17-8-9-18-16/h3-9,12H,10-11H2,1-2H3,(H,17,18)
• InChIKey: ZZEHQTKNGAEIGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• IUPAC传统名: N-{2-[5-(1H-imidazol-2-yl)-4-phenylimidazol-1-yl]ethyl}-N-methylmethanesulfonamide
• 别名: N-methyl-N-[2-(5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)ethyl]methanesulfonamide

理论计算性质

JChem

• Acid pKa: 12.024552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30452108
• LogD (pH = 7.4): 0.6704663
• Log P: 0.6784066
• 摩尔折射率: 102.4989 cm^3
• 极化性: 37.845512 Å^3
• 极化表面积: 83.88 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: 1
• Log P: 2.71
• LOG S: -4.03
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5