2,3-dimethyl-5-phenyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase编号: 749860
• 分子式: C17H17F3N4
• 平均质量: 334.3388896
• 单一同位素质量: 334.14053122
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCCC(F)(F)F
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCCC(F)(F)F)c1ccccc1
• InChI: InChI=1S/C17H17F3N4/c1-11-12(2)23-24-15(21-9-8-17(18,19)20)10-14(22-16(11)24)13-6-4-3-5-7-13/h3-7,10,21H,8-9H2,1-2H3
• InChIKey: PPVZISUGNPOOEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-5-phenyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC传统名: 2,3-dimethyl-5-phenyl-N-(3,3,3-trifluoropropyl)pyrazolo[1,5-a]pyrimidin-7-amine
• 别名: 2,3-dimethyl-5-phenyl-N-(3,3,3-trifluoropropyl)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): 4.0281653
• LogD (pH = 7.4): 4.028436
• Log P: 4.02844
• 摩尔折射率: 97.5195 cm^3
• 极化性: 32.652473 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: 4.19
• LOG S: -5.22
• 极化表面积: 42.22 Å^2
• 可自由旋转的化学键: 5