3-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase编号: 651586
• 分子式: C13H13FN6O
• 平均质量: 288.2803232
• 单一同位素质量: 288.11348729
• SMILES: n1(c(=O)[nH]nc1CCNc1c2c(ncn1)cc(cc2)F)C
• Canonical SMILES: Fc1ccc2c(c1)ncnc2NCCc1n[nH]c(=O)n1C
• InChI: InChI=1S/C13H13FN6O/c1-20-11(18-19-13(20)21)4-5-15-12-9-3-2-8(14)6-10(9)16-7-17-12/h2-3,6-7H,4-5H2,1H3,(H,19,21)(H,15,16,17)
• InChIKey: LABPZFSGKROGJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC传统名: 5-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-2H-1,2,4-triazol-3-one
• 别名: 5-{2-[(7-fluoroquinazolin-4-yl)amino]ethyl}-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

理论计算性质

JChem

• Acid pKa: 9.971853
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.201798
• LogD (pH = 7.4): 1.2356207
• Log P: 1.2371595
• 摩尔折射率: 75.7268 cm^3
• 极化性: 28.437485 Å^3
• 极化表面积: 82.51 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: -0.65
• LOG S: -2.69
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 4