2-[4-(benzyloxy)-3-chlorophenyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 755106
• 分子式: C19H18ClN3O
• 平均质量: 339.81872
• 单一同位素质量: 339.11383989
• SMILES: n1c([nH]c2c1CNCC2)c1cc(c(OCc2ccccc2)cc1)Cl
• Canonical SMILES: Clc1cc(ccc1OCc1ccccc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C19H18ClN3O/c20-15-10-14(19-22-16-8-9-21-11-17(16)23-19)6-7-18(15)24-12-13-4-2-1-3-5-13/h1-7,10,21H,8-9,11-12H2,(H,22,23)
• InChIKey: XQVMUTSTSCBFDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.286141
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.85753614
• LogD (pH = 7.4): 2.5823288
• Log P: 3.4214015
• 摩尔折射率: 106.0183 cm^3
• 极化性: 37.640423 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: 3.63
• LOG S: -3.77
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4