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

• ChemBase编号: 846001
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(n(nc1C)CC)C)NC(=O)NCc1c(n2c(ncc2)C)cccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCc1ccccc1n1ccnc1C)C
• InChI: InChI=1S/C19H24N6O/c1-5-25-14(3)18(13(2)23-25)22-19(26)21-12-16-8-6-7-9-17(16)24-11-10-20-15(24)4/h6-11H,5,12H2,1-4H3,(H2,21,22,26)
• InChIKey: YQMRPUNEIQECKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.391654
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.8750891
• LogD (pH = 7.4): 1.6937408
• Log P: 1.8273885
• 摩尔折射率: 124.8893 cm^3
• 极化性: 38.719536 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: 2.74
• LOG S: -4.11
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 5