2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide

• ChemBase编号: 560196
• 分子式: C18H23N5O2S
• 平均质量: 373.47252
• 单一同位素质量: 373.157246
• SMILES: c1(c2n(ccn2)CC)c(ncn1CCS(=O)(=O)N(C)C)c1ccccc1
• Canonical SMILES: CCn1ccnc1c1n(cnc1c1ccccc1)CCS(=O)(=O)N(C)C
• InChI: InChI=1S/C18H23N5O2S/c1-4-22-11-10-19-18(22)17-16(15-8-6-5-7-9-15)20-14-23(17)12-13-26(24,25)21(2)3/h5-11,14H,4,12-13H2,1-3H3
• InChIKey: CRUUSJWVKCGOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[5-(1-ethyl-1H-imidazol-2-yl)-4-phenyl-1H-imidazol-1-yl]-N,N-dimethylethane-1-sulfonamide
• IUPAC传统名: 2-[5-(1-ethylimidazol-2-yl)-4-phenylimidazol-1-yl]-N,N-dimethylethanesulfonamide
• 别名: 2-(1-ethyl-5'-phenyl-1H,3'H-2,4'-biimidazol-3'-yl)-N,N-dimethylethanesulfonamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1042744
• LogD (pH = 7.4): 1.4052651
• Log P: 1.4110798
• 摩尔折射率: 112.268 cm^3
• 极化性: 41.449425 Å^3
• 极化表面积: 73.02 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: 0
• Log P: 1.87
• LOG S: -3.52
• 极化表面积: 73.02 Å^2
• 可自由旋转的化学键: 6