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

• ChemBase编号: 560288
• 分子式: C10H8F3N3
• 平均质量: 227.1858296
• 单一同位素质量: 227.06703193
• SMILES: C(c1cc(c2n[nH]cc2)nc(c1)C)(F)(F)F
• Canonical SMILES: Cc1cc(cc(n1)c1n[nH]cc1)C(F)(F)F
• InChI: InChI=1S/C10H8F3N3/c1-6-4-7(10(11,12)13)5-9(15-6)8-2-3-14-16-8/h2-5H,1H3,(H,14,16)
• InChIKey: RKBVVZIQNIOVHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 2
• 质子受体: 2
• 质子供体: 1
• Log P: 2.75
• LOG S: -3.21
• 极化表面积: 41.57 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.074346
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.4878216
• LogD (pH = 7.4): 2.487901
• Log P: 2.487902
• 摩尔折射率: 52.5459 cm^3
• 极化性: 20.018232 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 2