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

• ChemBase编号: 518766
• 分子式: C19H18FN3O
• 平均质量: 323.3641232
• 单一同位素质量: 323.14339043
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(cc(OCc2ccccc2)cc1)F
• Canonical SMILES: Fc1cc(ccc1c1nc2c([nH]1)CCNC2)OCc1ccccc1
• InChI: InChI=1S/C19H18FN3O/c20-16-10-14(24-12-13-4-2-1-3-5-13)6-7-15(16)19-22-17-8-9-21-11-18(17)23-19/h1-7,10,21H,8-9,11-12H2,(H,22,23)
• InChIKey: FUXYWXNFTSNKNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.8370695
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.40642765
• LogD (pH = 7.4): 2.1355228
• Log P: 2.9600587
• 摩尔折射率: 101.4299 cm^3
• 极化性: 35.406452 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.57
• LOG S: -2.75
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4