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

• ChemBase编号: 578137
• 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(Cn2nccc2)cccc1
• Canonical SMILES: CCn1nc(c(c1C)NC(=O)NCc1ccccc1Cn1cccn1)C
• InChI: InChI=1S/C19H24N6O/c1-4-25-15(3)18(14(2)23-25)22-19(26)20-12-16-8-5-6-9-17(16)13-24-11-7-10-21-24/h5-11H,4,12-13H2,1-3H3,(H2,20,22,26)
• InChIKey: MDCKQVCMHGTKFA-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-(1H-pyrazol-1-ylmethyl)phenyl]methyl}urea
• IUPAC传统名: 3-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-{[2-(pyrazol-1-ylmethyl)phenyl]methyl}urea
• 别名: N-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N'-[2-(1H-pyrazol-1-ylmethyl)benzyl]urea

理论计算性质

JChem

• Acid pKa: 11.391831
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.092681
• LogD (pH = 7.4): 2.0934403
• Log P: 2.0934925
• 摩尔折射率: 126.0162 cm^3
• 极化性: 38.035282 Å^3
• 极化表面积: 76.77 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: 3
• 质子供体: 2
• Log P: 2.46
• LOG S: -3.87
• 极化表面积: 76.77 Å^2
• 可自由旋转的化学键: 6