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

• ChemBase编号: 602844
• 分子式: C16H19N7O
• 平均质量: 325.36836
• 单一同位素质量: 325.16510826
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(n2nccc2)cccc1
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1ccccc1n1cccn1
• InChI: InChI=1S/C16H19N7O/c1-3-14-19-15(21-22(14)2)20-16(24)17-11-12-7-4-5-8-13(12)23-10-6-9-18-23/h4-10H,3,11H2,1-2H3,(H2,17,20,21,24)
• InChIKey: DYECHUHJMGXQOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.682714
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.155048
• LogD (pH = 7.4): 2.1550832
• Log P: 2.1551054
• 摩尔折射率: 104.5598 cm^3
• 极化性: 34.317787 Å^3
• 极化表面积: 89.66 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: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.57
• 极化表面积: 89.66 Å^2
• 可自由旋转的化学键: 5