2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]-4-(trifluoromethyl)pyridine

• ChemBase编号: 437595
• 分子式: C16H12F3N3
• 平均质量: 303.2817896
• 单一同位素质量: 303.09833206
• SMILES: C(c1cc(nc(c1)C)c1cc(c2n[nH]cc2)ccc1)(F)(F)F
• Canonical SMILES: Cc1cc(cc(n1)c1cccc(c1)c1n[nH]cc1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3/c1-10-7-13(16(17,18)19)9-15(21-10)12-4-2-3-11(8-12)14-5-6-20-22-14/h2-9H,1H3,(H,20,22)
• InChIKey: UNKVIBKBYDWQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]-4-(trifluoromethyl)pyridine
• IUPAC传统名: 2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]-4-(trifluoromethyl)pyridine
• 别名: 2-methyl-6-[3-(1H-pyrazol-3-yl)phenyl]-4-(trifluoromethyl)pyridine

理论计算性质

JChem

• Acid pKa: 14.804602
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.046309
• LogD (pH = 7.4): 4.1338854
• Log P: 4.1351275
• 摩尔折射率: 77.6821 cm^3
• 极化性: 30.792826 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.47
• LOG S: -5.23
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 3