1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

• ChemBase编号: 755078
• 分子式: C16H19FN8O2
• 平均质量: 374.3728632
• 单一同位素质量: 374.16150011
• SMILES: n1(c2cc(NC(=O)NCCc3n(cnn3)CCOC)c(cc2)F)cnnc1
• Canonical SMILES: COCCn1cnnc1CCNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C16H19FN8O2/c1-27-7-6-24-11-21-23-15(24)4-5-18-16(26)22-14-8-12(2-3-13(14)17)25-9-19-20-10-25/h2-3,8-11H,4-7H2,1H3,(H2,18,22,26)
• InChIKey: QCXDFFNWOVNBMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-3-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-3-{2-[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]ethyl}urea
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-{2-[4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]ethyl}urea

理论计算性质

JChem

• Acid pKa: 11.434457
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.8213589
• LogD (pH = 7.4): -0.8211091
• Log P: -0.82106733
• 摩尔折射率: 110.6256 cm^3
• 极化性: 35.845024 Å^3
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.33
• LOG S: -2.96
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 8