2-(1H-pyrazol-3-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

• ChemBase编号: 597955
• 分子式: C12H11F3N4
• 平均质量: 268.2377496
• 单一同位素质量: 268.09358103
• SMILES: n1c(c2n[nH]cc2)nc2c(c1C(F)(F)F)CCCC2
• Canonical SMILES: FC(c1nc(nc2c1CCCC2)c1cc[nH]n1)(F)F
• InChI: InChI=1S/C12H11F3N4/c13-12(14,15)10-7-3-1-2-4-8(7)17-11(18-10)9-5-6-16-19-9/h5-6H,1-4H2,(H,16,19)
• InChIKey: XRSVTGAVGYCOKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1H-pyrazol-3-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• IUPAC传统名: 2-(1H-pyrazol-3-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline
• 别名: 2-(1H-pyrazol-3-yl)-4-(trifluoromethyl)-5,6,7,8-tetrahydroquinazoline

理论计算性质

JChem

• Acid pKa: 11.349151
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6570575
• LogD (pH = 7.4): 3.6570134
• Log P: 3.6570618
• 摩尔折射率: 74.1089 cm^3
• 极化性: 23.2715 Å^3
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.47
• LOG S: -3.27
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 1