methyl 6-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}pyridine-2-carboxylate

• ChemBase编号: 418295
• 分子式: C18H16FN3O2
• 平均质量: 325.3369432
• 单一同位素质量: 325.12265499
• SMILES: c1(n(ccn1)CCc1cc(F)ccc1)c1nc(C(=O)OC)ccc1
• Canonical SMILES: COC(=O)c1cccc(n1)c1nccn1CCc1cccc(c1)F
• InChI: InChI=1S/C18H16FN3O2/c1-24-18(23)16-7-3-6-15(21-16)17-20-9-11-22(17)10-8-13-4-2-5-14(19)12-13/h2-7,9,11-12H,8,10H2,1H3
• InChIKey: LOBOAKMVKXOWDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{1-[2-(3-fluorophenyl)ethyl]imidazol-2-yl}pyridine-2-carboxylate
• 别名: methyl 6-{1-[2-(3-fluorophenyl)ethyl]-1H-imidazol-2-yl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6146889
• LogD (pH = 7.4): 3.61654
• Log P: 3.6165636
• 摩尔折射率: 97.7195 cm^3
• 极化性: 33.729362 Å^3
• 极化表面积: 57.01 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: 2.72
• LOG S: -3.9
• 极化表面积: 57.01 Å^2
• 可自由旋转的化学键: 6