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

• ChemBase编号: 629546
• 分子式: C16H19FN8O2
• 平均质量: 374.3728632
• 单一同位素质量: 374.16150011
• SMILES: c1(n(cnn1)CCCOC)CNC(=O)Nc1cc(n2cnnc2)ccc1F
• Canonical SMILES: COCCCn1cnnc1CNC(=O)Nc1cc(ccc1F)n1cnnc1
• InChI: InChI=1S/C16H19FN8O2/c1-27-6-2-5-24-11-21-23-15(24)8-18-16(26)22-14-7-12(3-4-13(14)17)25-9-19-20-10-25/h3-4,7,9-11H,2,5-6,8H2,1H3,(H2,18,22,26)
• InChIKey: ISJRNQLNUKAJIJ-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-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea
• IUPAC传统名: 1-[2-fluoro-5-(1,2,4-triazol-4-yl)phenyl]-3-{[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]methyl}urea
• 别名: N-[2-fluoro-5-(4H-1,2,4-triazol-4-yl)phenyl]-N'-{[4-(3-methoxypropyl)-4H-1,2,4-triazol-3-yl]methyl}urea

理论计算性质

JChem

• Acid pKa: 11.405511
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9983748
• LogD (pH = 7.4): -0.9981643
• Log P: -0.9981203
• 摩尔折射率: 110.7916 cm^3
• 极化性: 35.844257 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: -0.28
• LOG S: -3.0
• 极化表面积: 111.78 Å^2
• 可自由旋转的化学键: 8