N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine

• ChemBase编号: 854260
• 分子式: C16H14F3N5
• 平均质量: 333.3110696
• 单一同位素质量: 333.12013013
• SMILES: n1c(C(F)(F)F)nccc1N(Cc1cc(n2nccc2)ccc1)C
• Canonical SMILES: CN(c1ccnc(n1)C(F)(F)F)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H14F3N5/c1-23(14-6-8-20-15(22-14)16(17,18)19)11-12-4-2-5-13(10-12)24-9-3-7-21-24/h2-10H,11H2,1H3
• InChIKey: NOGGYMKFOLPMOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(1H-pyrazol-1-yl)phenyl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• IUPAC传统名: N-methyl-N-{[3-(pyrazol-1-yl)phenyl]methyl}-2-(trifluoromethyl)pyrimidin-4-amine
• 别名: N-methyl-N-[3-(1H-pyrazol-1-yl)benzyl]-2-(trifluoromethyl)pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.1682544
• LogD (pH = 7.4): 4.1683536
• Log P: 4.168355
• 摩尔折射率: 86.0733 cm^3
• 极化性: 31.064592 Å^3
• 极化表面积: 46.84 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: 2.61
• LOG S: -3.61
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 5