1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

• ChemBase编号: 656282
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: S(=O)(=O)(c1cc(NC(=O)NC(c2n(ncc2)C)CC)c(cc1)C)C
• Canonical SMILES: CCC(c1ccnn1C)NC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-5-13(15-8-9-17-20(15)3)18-16(21)19-14-10-12(24(4,22)23)7-6-11(14)2/h6-10,13H,5H2,1-4H3,(H2,18,19,21)
• InChIKey: AHNAMOXMEQEHTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[1-(2-methylpyrazol-3-yl)propyl]urea
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-N'-[1-(1-methyl-1H-pyrazol-5-yl)propyl]urea

理论计算性质

JChem

• Acid pKa: 13.1237755
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.466146
• LogD (pH = 7.4): 1.4662462
• Log P: 1.4662484
• 摩尔折射率: 105.8755 cm^3
• 极化性: 35.967182 Å^3
• 极化表面积: 93.09 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: 0.21
• LOG S: -3.25
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 5