N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 630924
• 分子式: C15H12F4N4
• 平均质量: 324.2761928
• 单一同位素质量: 324.09980928
• SMILES: n12c(nc(cc1NCc1cc(C(F)(F)F)cc(c1)F)C)ccn2
• Canonical SMILES: Fc1cc(CNc2cc(C)nc3n2ncc3)cc(c1)C(F)(F)F
• InChI: InChI=1S/C15H12F4N4/c1-9-4-14(23-13(22-9)2-3-21-23)20-8-10-5-11(15(17,18)19)7-12(16)6-10/h2-7,20H,8H2,1H3
• InChIKey: LRSZBUZKERTSJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: N-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-methylpyrazolo[1,5-a]pyrimidin-7-amine
• 别名: N-[3-fluoro-5-(trifluoromethyl)benzyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0913856
• LogD (pH = 7.4): 3.0914347
• Log P: 3.0914354
• 摩尔折射率: 88.6149 cm^3
• 极化性: 27.609913 Å^3
• 极化表面积: 42.22 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: 2
• 质子供体: 1
• Log P: 3.13
• LOG S: -4.24
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 4