1-(5-methanesulfonyl-2-methylphenyl)-3-[(1-propyl-1H-pyrazol-4-yl)methyl]urea

• ChemBase编号: 384146
• 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)NCc2cn(nc2)CCC)c(cc1)C)C
• Canonical SMILES: CCCn1ncc(c1)CNC(=O)Nc1cc(ccc1C)S(=O)(=O)C
• InChI: InChI=1S/C16H22N4O3S/c1-4-7-20-11-13(10-18-20)9-17-16(21)19-15-8-14(24(3,22)23)6-5-12(15)2/h5-6,8,10-11H,4,7,9H2,1-3H3,(H2,17,19,21)
• InChIKey: CATRQSFLXBPUQX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[(1-propyl-1H-pyrazol-4-yl)methyl]urea
• IUPAC传统名: 1-(5-methanesulfonyl-2-methylphenyl)-3-[(1-propylpyrazol-4-yl)methyl]urea
• 别名: N-[2-methyl-5-(methylsulfonyl)phenyl]-N'-[(1-propyl-1H-pyrazol-4-yl)methyl]urea

理论计算性质

JChem

• Acid pKa: 13.151155
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4864051
• LogD (pH = 7.4): 1.4864784
• Log P: 1.4864801
• 摩尔折射率: 106.3278 cm^3
• 极化性: 35.966694 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: 0.4
• LOG S: -2.1
• 极化表面积: 93.09 Å^2
• 可自由旋转的化学键: 6