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

• ChemBase编号: 706540
• 分子式: C15H11F4N5
• 平均质量: 337.2749528
• 单一同位素质量: 337.09505826
• SMILES: n1(ncc(c1)CNc1nc(C(F)(F)F)ncc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1)CNc1ccnc(n1)C(F)(F)F
• InChI: InChI=1S/C15H11F4N5/c16-11-2-1-3-12(6-11)24-9-10(8-22-24)7-21-13-4-5-20-14(23-13)15(17,18)19/h1-6,8-9H,7H2,(H,20,21,23)
• InChIKey: KTGGSLCAJOJNSW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.028261
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6694498
• LogD (pH = 7.4): 3.669533
• Log P: 3.669534
• 摩尔折射率: 82.0549 cm^3
• 极化性: 29.051493 Å^3
• 极化表面积: 55.63 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: 1
• Log P: 1.57
• LOG S: -3.34
• 极化表面积: 55.63 Å^2
• 可自由旋转的化学键: 5