5-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 643315
• 分子式: C20H19ClFN3O
• 平均质量: 371.8357632
• 单一同位素质量: 371.12006814
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(OCc2c(Cl)cccc2F)cccc1
• Canonical SMILES: Fc1cccc(c1COc1ccccc1CN1CCc2c(C1)nc[nH]2)Cl
• InChI: InChI=1S/C20H19ClFN3O/c21-16-5-3-6-17(22)15(16)12-26-20-7-2-1-4-14(20)10-25-9-8-18-19(11-25)24-13-23-18/h1-7,13H,8-12H2,(H,23,24)
• InChIKey: SRIHRPBMMNBGSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-({2-[(2-chloro-6-fluorophenyl)methoxy]phenyl}methyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-{2-[(2-chloro-6-fluorobenzyl)oxy]benzyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.6348412
• LogD (pH = 7.4): 3.5529764
• Log P: 3.6468542
• 摩尔折射率: 101.0404 cm^3
• 极化性: 38.460068 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.9
• LOG S: -3.38
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 5