2-{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 584182
• 分子式: C20H18F3N3O
• 平均质量: 373.3716296
• 单一同位素质量: 373.14019687
• SMILES: n1c([nH]c2c1CNCC2)c1cc(COc2cc(C(F)(F)F)ccc2)ccc1
• Canonical SMILES: FC(c1cccc(c1)OCc1cccc(c1)c1nc2c([nH]1)CCNC2)(F)F
• InChI: InChI=1S/C20H18F3N3O/c21-20(22,23)15-5-2-6-16(10-15)27-12-13-3-1-4-14(9-13)19-25-17-7-8-24-11-18(17)26-19/h1-6,9-10,24H,7-8,11-12H2,(H,25,26)
• InChIKey: MCMLKQQXQAOKOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-{3-[3-(trifluoromethyl)phenoxymethyl]phenyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-{[3-(trifluoromethyl)phenoxy]methyl}phenyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.247
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1321
• LogD (pH = 7.4): 2.8573606
• Log P: 3.6952052
• 摩尔折射率: 107.1872 cm^3
• 极化性: 36.70776 Å^3
• 极化表面积: 49.94 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: 3
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.07
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 5