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

• ChemBase编号: 567213
• 分子式: C19H17ClFN3
• 平均质量: 341.8097832
• 单一同位素质量: 341.10950346
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)Cc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCc2c(C1)nc([nH]2)c1ccc(cc1)Cl
• InChI: InChI=1S/C19H17ClFN3/c20-15-5-3-14(4-6-15)19-22-17-9-10-24(12-18(17)23-19)11-13-1-7-16(21)8-2-13/h1-8H,9-12H2,(H,22,23)
• InChIKey: ZKPFXNUARBIRBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252847
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2606134
• LogD (pH = 7.4): 3.8659146
• Log P: 4.1048226
• 摩尔折射率: 105.0662 cm^3
• 极化性: 36.59097 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.61
• LOG S: -3.77
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3