2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine

• ChemBase编号: 564883
• 分子式: C16H12F3N3
• 平均质量: 303.2817896
• 单一同位素质量: 303.09833206
• SMILES: n1c(ccn1C)c1cc(c2ncc(C(F)(F)F)cc2)ccc1
• Canonical SMILES: Cn1ccc(n1)c1cccc(c1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C16H12F3N3/c1-22-8-7-15(21-22)12-4-2-3-11(9-12)14-6-5-13(10-20-14)16(17,18)19/h2-10H,1H3
• InChIKey: IHSLYKPCPKITBP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine
• IUPAC传统名: 2-[3-(1-methylpyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine
• 别名: 2-[3-(1-methyl-1H-pyrazol-3-yl)phenyl]-5-(trifluoromethyl)pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.124503
• LogD (pH = 7.4): 4.127396
• Log P: 4.1274333
• 摩尔折射率: 88.3066 cm^3
• 极化性: 30.7891 Å^3
• 极化表面积: 30.71 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: 0
• Log P: 3.99
• LOG S: -4.82
• 极化表面积: 30.71 Å^2
• 可自由旋转的化学键: 2