3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea

• ChemBase编号: 753254
• 分子式: C15H24N6OS
• 平均质量: 336.45566
• 单一同位素质量: 336.17323042
• SMILES: c1(c(n(nc1C)CCC)C)NC(=O)NCCSc1n(ccn1)C
• Canonical SMILES: CCCn1nc(c(c1C)NC(=O)NCCSc1nccn1C)C
• InChI: InChI=1S/C15H24N6OS/c1-5-8-21-12(3)13(11(2)19-21)18-14(22)16-7-10-23-15-17-6-9-20(15)4/h6,9H,5,7-8,10H2,1-4H3,(H2,16,18,22)
• InChIKey: DCPDWLPYRMFEPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-1-{2-[(1-methyl-1H-imidazol-2-yl)sulfanyl]ethyl}urea
• IUPAC传统名: 3-(3,5-dimethyl-1-propylpyrazol-4-yl)-1-{2-[(1-methylimidazol-2-yl)sulfanyl]ethyl}urea
• 别名: N-(3,5-dimethyl-1-propyl-1H-pyrazol-4-yl)-N'-{2-[(1-methyl-1H-imidazol-2-yl)thio]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.40816
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.520594
• LogD (pH = 7.4): 1.6959817
• Log P: 1.6989173
• 摩尔折射率: 106.7875 cm^3
• 极化性: 35.224373 Å^3
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.65
• LOG S: -3.92
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 7