N-methyl-2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethane-1-sulfonamide

• ChemBase编号: 848184
• 分子式: C16H19N5O2S
• 平均质量: 345.41936
• 单一同位素质量: 345.12594587
• SMILES: c1(c2c(ncn2CCS(=O)(=O)NC)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: CNS(=O)(=O)CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C16H19N5O2S/c1-12-18-10-14(20-12)16-15(13-6-4-3-5-7-13)19-11-21(16)8-9-24(22,23)17-2/h3-7,10-11,17H,8-9H2,1-2H3,(H,18,20)
• InChIKey: RJNKXLBUJOBEJM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.348106
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.06450973
• LogD (pH = 7.4): 0.7182981
• Log P: 0.7382899
• 摩尔折射率: 91.8293 cm^3
• 极化性: 38.45447 Å^3
• 极化表面积: 92.67 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: 1.29
• LOG S: -2.82
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 5