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

• ChemBase编号: 515430
• 分子式: C13H17FN6O2
• 平均质量: 308.3114832
• 单一同位素质量: 308.13970203
• SMILES: c1(n(cnn1)CCOC)C(NC(=O)Nc1cc(F)cnc1)C
• Canonical SMILES: COCCn1cnnc1C(NC(=O)Nc1cncc(c1)F)C
• InChI: InChI=1S/C13H17FN6O2/c1-9(12-19-16-8-20(12)3-4-22-2)17-13(21)18-11-5-10(14)6-15-7-11/h5-9H,3-4H2,1-2H3,(H2,17,18,21)
• InChIKey: QOXQWZJPBNRHSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.855381
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.50989956
• LogD (pH = 7.4): -0.50971806
• Log P: -0.5097011
• 摩尔折射率: 80.0986 cm^3
• 极化性: 28.77703 Å^3
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.29
• LOG S: -3.01
• 极化表面积: 93.96 Å^2
• 可自由旋转的化学键: 6