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

• ChemBase编号: 751192
• 分子式: C14H14F3N3O
• 平均质量: 297.2756696
• 单一同位素质量: 297.10889674
• SMILES: n1c([nH]c2c1CNCC2)c1cc(C(F)(F)F)cc(c1)OC
• Canonical SMILES: COc1cc(cc(c1)C(F)(F)F)c1[nH]c2c(n1)CNCC2
• InChI: InChI=1S/C14H14F3N3O/c1-21-10-5-8(4-9(6-10)14(15,16)17)13-19-11-2-3-18-7-12(11)20-13/h4-6,18H,2-3,7H2,1H3,(H,19,20)
• InChIKey: BHPLXFQWZOHIPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.1622
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.59066767
• LogD (pH = 7.4): 1.1353955
• Log P: 1.9707321
• 摩尔折射率: 82.5746 cm^3
• 极化性: 27.224785 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.78
• LOG S: -2.73
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3