3-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-fluoro-3,4-dihydroquinazolin-4-one

• ChemBase编号: 638939
• 分子式: C14H14FN5O
• 平均质量: 287.2922632
• 单一同位素质量: 287.11823831
• SMILES: n1(c(=O)c2c(nc1)cccc2F)C(c1n(cnn1)CC)C
• Canonical SMILES: CCn1cnnc1C(n1cnc2c(c1=O)c(F)ccc2)C
• InChI: InChI=1S/C14H14FN5O/c1-3-19-8-17-18-13(19)9(2)20-7-16-11-6-4-5-10(15)12(11)14(20)21/h4-9H,3H2,1-2H3
• InChIKey: MYHLULRJWWJVRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-fluoro-3,4-dihydroquinazolin-4-one
• IUPAC传统名: 3-[1-(4-ethyl-1,2,4-triazol-3-yl)ethyl]-5-fluoroquinazolin-4-one
• 别名: 3-[1-(4-ethyl-4H-1,2,4-triazol-3-yl)ethyl]-5-fluoroquinazolin-4(3H)-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9588949
• LogD (pH = 7.4): 0.95908356
• Log P: 0.95908594
• 摩尔折射率: 79.2623 cm^3
• 极化性: 27.543468 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: -0.07
• LOG S: -2.55
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3