1-(5-methanesulfonyl-2-methylphenyl)-3-[(1-methyl-1H-imidazol-2-yl)methyl]-3-propylurea

• ChemBase编号: 460374
• 分子式: C17H24N4O3S
• 平均质量: 364.46246
• 单一同位素质量: 364.15691165
• SMILES: S(=O)(=O)(c1cc(NC(=O)N(Cc2n(ccn2)C)CCC)c(cc1)C)C
• Canonical SMILES: CCCN(C(=O)Nc1cc(ccc1C)S(=O)(=O)C)Cc1nccn1C
• InChI: InChI=1S/C17H24N4O3S/c1-5-9-21(12-16-18-8-10-20(16)3)17(22)19-15-11-14(25(4,23)24)7-6-13(15)2/h6-8,10-11H,5,9,12H2,1-4H3,(H,19,22)
• InChIKey: YVCIGCPNPNMQNN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.986033
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9125342
• LogD (pH = 7.4): 1.4430392
• Log P: 1.4606687
• 摩尔折射率: 99.4996 cm^3
• 极化性: 37.80847 Å^3
• 极化表面积: 84.3 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: 1
• Log P: 0.34
• LOG S: -3.46
• 极化表面积: 84.3 Å^2
• 可自由旋转的化学键: 6