1-[3-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazol-2-yl)phenyl]ethan-1-one

• ChemBase编号: 688259
• 分子式: C19H17F3N4O
• 平均质量: 374.3596896
• 单一同位素质量: 374.13544584
• SMILES: c1(n(ccn1)CCc1nc(C(F)(F)F)cc(n1)C)c1cc(C(=O)C)ccc1
• Canonical SMILES: Cc1nc(CCn2ccnc2c2cccc(c2)C(=O)C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O/c1-12-10-16(19(20,21)22)25-17(24-12)6-8-26-9-7-23-18(26)15-5-3-4-14(11-15)13(2)27/h3-5,7,9-11H,6,8H2,1-2H3
• InChIKey: BMZDIIADMULCMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazol-2-yl)phenyl]ethan-1-one
• IUPAC传统名: 1-[3-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}imidazol-2-yl)phenyl]ethanone
• 别名: 1-[3-(1-{2-[4-methyl-6-(trifluoromethyl)pyrimidin-2-yl]ethyl}-1H-imidazol-2-yl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.947913
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8914769
• LogD (pH = 7.4): 3.4776878
• Log P: 3.4983065
• 摩尔折射率: 105.0941 cm^3
• 极化性: 35.275257 Å^3
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.69
• LOG S: -4.23
• 极化表面积: 60.67 Å^2
• 可自由旋转的化学键: 6