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

• ChemBase编号: 601508
• 分子式: C16H13F3N4O
• 平均质量: 334.2958296
• 单一同位素质量: 334.10414572
• SMILES: c1(n(c2cc(C(F)(F)F)ccc2)ccn1)c1cnc(nc1)COC
• Canonical SMILES: COCc1ncc(cn1)c1nccn1c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3N4O/c1-24-10-14-21-8-11(9-22-14)15-20-5-6-23(15)13-4-2-3-12(7-13)16(17,18)19/h2-9H,10H2,1H3
• InChIKey: BXKCZTSMRHSISB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7612517
• LogD (pH = 7.4): 2.982182
• Log P: 2.986056
• 摩尔折射率: 102.8238 cm^3
• 极化性: 31.288853 Å^3
• 极化表面积: 52.83 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: 4
• 质子供体: 0
• Log P: 3.11
• LOG S: -4.29
• 极化表面积: 52.83 Å^2
• 可自由旋转的化学键: 5