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

• ChemBase编号: 569014
• 分子式: C14H12F3N5O
• 平均质量: 323.2731896
• 单一同位素质量: 323.09939469
• SMILES: c1(=O)n(cnc2c1c(C(F)(F)F)ccc2)C(Cn1ncnc1)C
• Canonical SMILES: CC(n1cnc2c(c1=O)c(ccc2)C(F)(F)F)Cn1cncn1
• InChI: InChI=1S/C14H12F3N5O/c1-9(5-21-7-18-6-20-21)22-8-19-11-4-2-3-10(14(15,16)17)12(11)13(22)23/h2-4,6-9H,5H2,1H3
• InChIKey: VEQYUDAUQMGUJV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.79
• 极化表面积: 65.6 Å^2
• 可自由旋转的化学键: 3

JChem

• 质子供体: 0
• LogD (pH = 5.5): 1.7853287
• LogD (pH = 7.4): 1.7858955
• Log P: 1.7859026
• 摩尔折射率: 90.3551 cm^3
• 极化性: 27.30447 Å^3
• 极化表面积: 63.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4