N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

• ChemBase编号: 789834
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: c1(nc(C(F)(F)F)ccn1)NC(Cn1nccc1)c1ccccc1
• Canonical SMILES: FC(c1ccnc(n1)NC(c1ccccc1)Cn1cccn1)(F)F
• InChI: InChI=1S/C16H14F3N5/c17-16(18,19)14-7-9-20-15(23-14)22-13(11-24-10-4-8-21-24)12-5-2-1-3-6-12/h1-10,13H,11H2,(H,20,22,23)
• InChIKey: ZEYDQNAQDVCKBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• IUPAC传统名: N-[1-phenyl-2-(pyrazol-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine
• 别名: N-[1-phenyl-2-(1H-pyrazol-1-yl)ethyl]-4-(trifluoromethyl)pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.290768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4780576
• LogD (pH = 7.4): 3.4788094
• Log P: 3.4788196
• 摩尔折射率: 95.739 cm^3
• 极化性: 30.364239 Å^3
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.91
• LOG S: -4.18
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 6