methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}){[2-(trifluoromethyl)phenyl]methyl}amine

• ChemBase编号: 571667
• 分子式: C16H15F3N4
• 平均质量: 320.3123096
• 单一同位素质量: 320.12488116
• SMILES: c12c(cnn1cccn2)CN(Cc1c(C(F)(F)F)cccc1)C
• Canonical SMILES: CN(Cc1cnn2c1nccc2)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C16H15F3N4/c1-22(10-12-5-2-3-6-14(12)16(17,18)19)11-13-9-21-23-8-4-7-20-15(13)23/h2-9H,10-11H2,1H3
• InChIKey: JSUGXTITLAYHAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}){[2-(trifluoromethyl)phenyl]methyl}amine
• IUPAC传统名: methyl({pyrazolo[1,5-a]pyrimidin-3-ylmethyl}){[2-(trifluoromethyl)phenyl]methyl}amine
• 别名: N-methyl-1-pyrazolo[1,5-a]pyrimidin-3-yl-N-[2-(trifluoromethyl)benzyl]methanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1663067
• LogD (pH = 7.4): 2.8195093
• Log P: 3.196691
• 摩尔折射率: 92.9026 cm^3
• 极化性: 30.046772 Å^3
• 极化表面积: 33.43 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: 3
• 质子供体: 0
• Log P: 2.51
• LOG S: -2.67
• 极化表面积: 33.43 Å^2
• 可自由旋转的化学键: 5