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

• ChemBase编号: 578395
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c1(c(nn(c1)C)C)NC(=O)N(CCSc1ccc(cc1)C)C
• Canonical SMILES: Cc1ccc(cc1)SCCN(C(=O)Nc1cn(nc1C)C)C
• InChI: InChI=1S/C16H22N4OS/c1-12-5-7-14(8-6-12)22-10-9-19(3)16(21)17-15-11-20(4)18-13(15)2/h5-8,11H,9-10H2,1-4H3,(H,17,21)
• InChIKey: FMEVBIZKLOAFLV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.224229
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.5674274
• LogD (pH = 7.4): 2.5676022
• Log P: 2.567667
• 摩尔折射率: 104.9783 cm^3
• 极化性: 34.759975 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.78
• LOG S: -3.9
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5