1-[(2,3-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 754943
• 分子式: C13H15F2N5O
• 平均质量: 295.2879064
• 单一同位素质量: 295.12446657
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(c(F)ccc1)F
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C13H15F2N5O/c1-3-10-17-12(19-20(10)2)18-13(21)16-7-8-5-4-6-9(14)11(8)15/h4-6H,3,7H2,1-2H3,(H2,16,18,19,21)
• InChIKey: BZXCEACOCFEUJV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(2,3-difluorophenyl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2,3-difluorobenzyl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682658
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.35469
• LogD (pH = 7.4): 2.354669
• Log P: 2.3546908
• 摩尔折射率: 86.6309 cm^3
• 极化性: 26.746044 Å^3
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.5
• LOG S: -3.49
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4