5-(propan-2-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 610334
• 分子式: C18H19F3N4
• 平均质量: 348.3654696
• 单一同位素质量: 348.15618129
• SMILES: c1(n2c(nc(c1)C(C)C)ccn2)NC(c1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CC(c1ccccc1C(F)(F)F)Nc1cc(nc2n1ncc2)C(C)C
• InChI: InChI=1S/C18H19F3N4/c1-11(2)15-10-17(25-16(24-15)8-9-22-25)23-12(3)13-6-4-5-7-14(13)18(19,20)21/h4-12,23H,1-3H3
• InChIKey: MDHXLIZTBPRVJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(propan-2-yl)-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 5-isopropyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 5-isopropyl-N-{1-[2-(trifluoromethyl)phenyl]ethyl}pyrazolo[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): 4.6087847
• LogD (pH = 7.4): 4.60883
• Log P: 4.6088305
• 摩尔折射率: 102.0187 cm^3
• 极化性: 33.25544 Å^3
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -5.55
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 5