methyl 3-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-1-yl}propanoate

• ChemBase编号: 520829
• 分子式: C19H16F3N3O2
• 平均质量: 375.3444496
• 单一同位素质量: 375.11946143
• SMILES: n1c(c(n(c1)CCC(=O)OC)c1cnc(C(F)(F)F)cc1)c1ccccc1
• Canonical SMILES: COC(=O)CCn1cnc(c1c1ccc(nc1)C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C19H16F3N3O2/c1-27-16(26)9-10-25-12-24-17(13-5-3-2-4-6-13)18(25)14-7-8-15(23-11-14)19(20,21)22/h2-8,11-12H,9-10H2,1H3
• InChIKey: IKEJMPALNUXREQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-1-yl}propanoate
• IUPAC传统名: methyl 3-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]imidazol-1-yl}propanoate
• 别名: methyl 3-{4-phenyl-5-[6-(trifluoromethyl)pyridin-3-yl]-1H-imidazol-1-yl}propanoate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4038255
• LogD (pH = 7.4): 3.5826898
• Log P: 3.5856705
• 摩尔折射率: 92.6853 cm^3
• 极化性: 37.204796 Å^3
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.24
• LOG S: -4.7
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6