1-(3-fluoro-2-methylphenyl)-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

• ChemBase编号: 514409
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1c(c(F)ccc1)C
• Canonical SMILES: Cc1c(NC(=O)NCc2nncn2CCCOC)cccc1F
• InChI: InChI=1S/C15H20FN5O2/c1-11-12(16)5-3-6-13(11)19-15(22)17-9-14-20-18-10-21(14)7-4-8-23-2/h3,5-6,10H,4,7-9H2,1-2H3,(H2,17,19,22)
• InChIKey: UBBGQROLLFOVIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-fluoro-2-methylphenyl)-3-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC传统名: 1-(3-fluoro-2-methylphenyl)-3-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}urea
• 别名: N-(3-fluoro-2-methylphenyl)-N'-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 13.192569
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.71246994
• LogD (pH = 7.4): 0.71258605
• Log P: 0.71258825
• 摩尔折射率: 87.6682 cm^3
• 极化性: 31.369425 Å^3
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.91
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7