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

• ChemBase编号: 673186
• 分子式: C18H15FN8O
• 平均质量: 378.3631032
• 单一同位素质量: 378.13528536
• SMILES: c1([nH]c(nn1)NC(=O)NCc1c(n2ncnc2)cccc1)c1c(F)cccc1
• Canonical SMILES: O=C(Nc1nnc([nH]1)c1ccccc1F)NCc1ccccc1n1ncnc1
• InChI: InChI=1S/C18H15FN8O/c19-14-7-3-2-6-13(14)16-23-17(26-25-16)24-18(28)21-9-12-5-1-4-8-15(12)27-11-20-10-22-27/h1-8,10-11H,9H2,(H3,21,23,24,25,26,28)
• InChIKey: KEOYNROBLYRWJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 7.3544145
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 1.9920818
• LogD (pH = 7.4): 1.728143
• Log P: 1.9976592
• 摩尔折射率: 114.6051 cm^3
• 极化性: 38.0332 Å^3
• 极化表面积: 113.41 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: 5
• 质子供体: 3
• Log P: 2.95
• LOG S: -4.48
• 极化表面积: 113.41 Å^2
• 可自由旋转的化学键: 5