3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[4-(propan-2-yl)phenyl]urea

• ChemBase编号: 465189
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(n(c(cn1)CNC(=O)Nc1ccc(cc1)C(C)C)C)SC
• Canonical SMILES: CSc1ncc(n1C)CNC(=O)Nc1ccc(cc1)C(C)C
• InChI: InChI=1S/C16H22N4OS/c1-11(2)12-5-7-13(8-6-12)19-15(21)17-9-14-10-18-16(22-4)20(14)3/h5-8,10-11H,9H2,1-4H3,(H2,17,19,21)
• InChIKey: NSHJWHUNUKENMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[1-methyl-2-(methylsulfanyl)-1H-imidazol-5-yl]methyl}-1-[4-(propan-2-yl)phenyl]urea
• IUPAC传统名: 1-(4-isopropylphenyl)-3-{[3-methyl-2-(methylsulfanyl)imidazol-4-yl]methyl}urea
• 别名: N-(4-isopropylphenyl)-N'-{[1-methyl-2-(methylthio)-1H-imidazol-5-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.861005
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.313562
• LogD (pH = 7.4): 3.4068832
• Log P: 3.4082432
• 摩尔折射率: 93.259 cm^3
• 极化性: 34.86103 Å^3
• 极化表面积: 58.95 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: 2
• 质子供体: 2
• Log P: 3.08
• LOG S: -4.15
• 极化表面积: 58.95 Å^2
• 可自由旋转的化学键: 5