3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}urea

• ChemBase编号: 751353
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(c(nn1C)C)CC)NC(=O)NC(c1c(n2nccc2)cccc1)C
• Canonical SMILES: CCc1c(C)nn(c1NC(=O)NC(c1ccccc1n1cccn1)C)C
• InChI: InChI=1S/C19H24N6O/c1-5-15-14(3)23-24(4)18(15)22-19(26)21-13(2)16-9-6-7-10-17(16)25-12-8-11-20-25/h6-13H,5H2,1-4H3,(H2,21,22,26)
• InChIKey: FUCIQBYYBBSKPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-1-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}urea
• IUPAC传统名: 3-(4-ethyl-2,5-dimethylpyrazol-3-yl)-1-{1-[2-(pyrazol-1-yl)phenyl]ethyl}urea
• 别名: N-(4-ethyl-1,3-dimethyl-1H-pyrazol-5-yl)-N'-{1-[2-(1H-pyrazol-1-yl)phenyl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 13.829145
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.933918
• LogD (pH = 7.4): 2.9344575
• Log P: 2.9344647
• 摩尔折射率: 114.2779 cm^3
• 极化性: 38.78965 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 3.2
• LOG S: -4.5
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5