2-methyl-5-({2-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)pyrazine

• ChemBase编号: 561295
• 分子式: C16H13F3N4
• 平均质量: 318.2964296
• 单一同位素质量: 318.1092311
• SMILES: n1(c(ncc1)c1cc(C(F)(F)F)ccc1)Cc1ncc(nc1)C
• Canonical SMILES: Cc1cnc(cn1)Cn1ccnc1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4/c1-11-8-22-14(9-21-11)10-23-6-5-20-15(23)12-3-2-4-13(7-12)16(17,18)19/h2-9H,10H2,1H3
• InChIKey: PJPKFDILSZNUBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-({2-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)pyrazine
• IUPAC传统名: 2-methyl-5-({2-[3-(trifluoromethyl)phenyl]imidazol-1-yl}methyl)pyrazine
• 别名: 2-methyl-5-({2-[3-(trifluoromethyl)phenyl]-1H-imidazol-1-yl}methyl)pyrazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9232484
• LogD (pH = 7.4): 2.4645529
• Log P: 2.4830408
• 摩尔折射率: 89.3529 cm^3
• 极化性: 29.750174 Å^3
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.29
• LOG S: -3.48
• 极化表面积: 43.6 Å^2
• 可自由旋转的化学键: 4