1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea

• ChemBase编号: 377202
• 分子式: C15H20N4O3S2
• 平均质量: 368.4743
• 单一同位素质量: 368.09768252
• SMILES: S(=O)(=O)(c1cc(NC(=O)NCCSc2n(ccn2)C)c(cc1)C)C
• Canonical SMILES: O=C(Nc1cc(ccc1C)S(=O)(=O)C)NCCSc1nccn1C
• InChI: InChI=1S/C15H20N4O3S2/c1-11-4-5-12(24(3,21)22)10-13(11)18-14(20)16-7-9-23-15-17-6-8-19(15)2/h4-6,8,10H,7,9H2,1-3H3,(H2,16,18,20)
• InChIKey: KYNRSJAMXPYPCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylphenyl)-3-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}-N'-[2-methyl-5-(methylsulfonyl)phenyl]urea

理论计算性质

JChem

• Acid pKa: 13.177279
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.2368864
• LogD (pH = 7.4): 1.4116381
• Log P: 1.4145253
• 摩尔折射率: 97.9151 cm^3
• 极化性: 37.213947 Å^3
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.78
• LOG S: -2.55
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6