1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea

• ChemBase编号: 856784
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(CCNC(=O)Nc1ccc(n2c(ncc2)C)cc1)CC(C)C
• Canonical SMILES: CC(CS(=O)(=O)CCNC(=O)Nc1ccc(cc1)n1ccnc1C)C
• InChI: InChI=1S/C17H24N4O3S/c1-13(2)12-25(23,24)11-9-19-17(22)20-15-4-6-16(7-5-15)21-10-8-18-14(21)3/h4-8,10,13H,9,11-12H2,1-3H3,(H2,19,20,22)
• InChIKey: GBNLTTLKYPYJLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2-methyl-1H-imidazol-1-yl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• IUPAC传统名: 1-[4-(2-methylimidazol-1-yl)phenyl]-3-[2-(2-methylpropanesulfonyl)ethyl]urea
• 别名: N-[2-(isobutylsulfonyl)ethyl]-N'-[4-(2-methyl-1H-imidazol-1-yl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 14.940631
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.11131618
• LogD (pH = 7.4): 0.9292858
• Log P: 1.0635009
• 摩尔折射率: 108.6121 cm^3
• 极化性: 38.584488 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.66
• LOG S: -3.27
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 7