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

• ChemBase编号: 622867
• 分子式: C15H20FN5O2
• 平均质量: 321.3500032
• 单一同位素质量: 321.16010313
• SMILES: n1(c(nnc1)CCNC(=O)Nc1cc(c(cc1)C)F)CCOC
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1ccc(c(c1)F)C
• InChI: InChI=1S/C15H20FN5O2/c1-11-3-4-12(9-13(11)16)19-15(22)17-6-5-14-20-18-10-21(14)7-8-23-2/h3-4,9-10H,5-8H2,1-2H3,(H2,17,19,22)
• InChIKey: XPVDPLNESDVZMZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.412983
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.88948584
• LogD (pH = 7.4): 0.88963884
• Log P: 0.8896412
• 摩尔折射率: 87.5022 cm^3
• 极化性: 31.369247 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: 1.55
• LOG S: -2.87
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 7