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

• ChemBase编号: 579276
• 分子式: C15H19ClFN5O
• 平均质量: 339.7956632
• 单一同位素质量: 339.12621615
• SMILES: c1(ncnn1C)C(NC(=O)Nc1c(cc(cc1)Cl)F)CC(C)C
• Canonical SMILES: CC(CC(c1ncnn1C)NC(=O)Nc1ccc(cc1F)Cl)C
• InChI: InChI=1S/C15H19ClFN5O/c1-9(2)6-13(14-18-8-19-22(14)3)21-15(23)20-12-5-4-10(16)7-11(12)17/h4-5,7-9,13H,6H2,1-3H3,(H2,20,21,23)
• InChIKey: JIZUACPEAQQKHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.48059
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.2096462
• LogD (pH = 7.4): 3.209653
• Log P: 3.2096877
• 摩尔折射率: 99.7002 cm^3
• 极化性: 32.625946 Å^3
• 极化表面积: 71.84 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: 3
• 质子供体: 2
• Log P: 2.66
• LOG S: -3.95
• 极化表面积: 71.84 Å^2
• 可自由旋转的化学键: 5