1-[(2-chloro-6-fluorophenyl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

• ChemBase编号: 752903
• 分子式: C13H15ClFN5O
• 平均质量: 311.7425032
• 单一同位素质量: 311.09491603
• SMILES: n1c(nn(c1CC)C)NC(=O)NCc1c(F)cccc1Cl
• Canonical SMILES: CCc1nc(nn1C)NC(=O)NCc1c(F)cccc1Cl
• InChI: InChI=1S/C13H15ClFN5O/c1-3-11-17-12(19-20(11)2)18-13(21)16-7-8-9(14)5-4-6-10(8)15/h4-6H,3,7H2,1-2H3,(H2,16,18,19,21)
• InChIKey: ZCAADYOWZWZRQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea
• IUPAC传统名: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(5-ethyl-1-methyl-1,2,4-triazol-3-yl)urea
• 别名: N-(2-chloro-6-fluorobenzyl)-N'-(5-ethyl-1-methyl-1H-1,2,4-triazol-3-yl)urea

理论计算性质

JChem

• Acid pKa: 11.682578
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.816033
• LogD (pH = 7.4): 2.816012
• Log P: 2.8160334
• 摩尔折射率: 91.2193 cm^3
• 极化性: 28.916397 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: 3.14
• LOG S: -4.16
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 4