2-(3-fluorophenyl)-5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 447651
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: n1c2c([nH]c1c1cc(F)ccc1)CCN(C2)C1COCCC1
• Canonical SMILES: Fc1cccc(c1)c1nc2c([nH]1)CCN(C2)C1CCCOC1
• InChI: InChI=1S/C17H20FN3O/c18-13-4-1-3-12(9-13)17-19-15-6-7-21(10-16(15)20-17)14-5-2-8-22-11-14/h1,3-4,9,14H,2,5-8,10-11H2,(H,19,20)
• InChIKey: CGIDYMWWTKLWCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-5-(oxan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(3-fluorophenyl)-5-(oxan-3-yl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(3-fluorophenyl)-5-(tetrahydro-2H-pyran-3-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.171256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.45627835
• LogD (pH = 7.4): 1.9603908
• Log P: 2.1948938
• 摩尔折射率: 93.9035 cm^3
• 极化性: 32.469734 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.26
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2