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

• ChemBase编号: 573780
• 分子式: C13H10F3N5O
• 平均质量: 309.2466096
• 单一同位素质量: 309.08374463
• SMILES: n1(c(=O)c2c(C(F)(F)F)cccc2nc1)C(c1ncn[nH]1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)c(ccc2)C(F)(F)F)c1ncn[nH]1
• InChI: InChI=1S/C13H10F3N5O/c1-7(11-17-5-19-20-11)21-6-18-9-4-2-3-8(13(14,15)16)10(9)12(21)22/h2-7H,1H3,(H,17,19,20)
• InChIKey: BQZCYKRZGAHHKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.2086735
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8087801
• LogD (pH = 7.4): 1.7492561
• Log P: 1.8103344
• 摩尔折射率: 75.0648 cm^3
• 极化性: 25.503105 Å^3
• 极化表面积: 74.24 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: 1
• Log P: 1.12
• LOG S: -2.41
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 2