5-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 544234
• 分子式: C17H20FN3O
• 平均质量: 301.3586032
• 单一同位素质量: 301.1590405
• SMILES: c12c([nH]cn1)CCN(C2)CC1(c2ccc(cc2)F)COCC1
• Canonical SMILES: Fc1ccc(cc1)C1(COCC1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H20FN3O/c18-14-3-1-13(2-4-14)17(6-8-22-11-17)10-21-7-5-15-16(9-21)20-12-19-15/h1-4,12H,5-11H2,(H,19,20)
• InChIKey: LJXNQJTXYVQTAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-{[3-(4-fluorophenyl)oxolan-3-yl]methyl}-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{[3-(4-fluorophenyl)tetrahydrofuran-3-yl]methyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.044511
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.5650433
• LogD (pH = 7.4): 0.87790996
• Log P: 1.3964651
• 摩尔折射率: 83.5788 cm^3
• 极化性: 31.729664 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 1.56
• LOG S: -1.72
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3