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

• ChemBase编号: 664488
• 分子式: C17H21N5O2S
• 平均质量: 359.44594
• 单一同位素质量: 359.14159594
• SMILES: c1(c2c(ncn2CCN(S(=O)(=O)C)C)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: Cc1[nH]cc(n1)c1n(CCN(S(=O)(=O)C)C)cnc1c1ccccc1
• InChI: InChI=1S/C17H21N5O2S/c1-13-18-11-15(20-13)17-16(14-7-5-4-6-8-14)19-12-22(17)10-9-21(2)25(3,23)24/h4-8,11-12H,9-10H2,1-3H3,(H,18,20)
• InChIKey: LLEBPKIMWCEKIQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.65522
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13602278
• LogD (pH = 7.4): 0.7898289
• Log P: 0.8097767
• 摩尔折射率: 96.6022 cm^3
• 极化性: 40.298183 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: 3.0
• LOG S: -4.38
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 5