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

• ChemBase编号: 730049
• 分子式: C20H21N3O
• 平均质量: 319.40024
• 单一同位素质量: 319.16846231
• SMILES: n1c([nH]c2c1CNCC2)c1cc(c(OCc2ccccc2)cc1)C
• Canonical SMILES: Cc1cc(ccc1OCc1ccccc1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C20H21N3O/c1-14-11-16(20-22-17-9-10-21-12-18(17)23-20)7-8-19(14)24-13-15-5-3-2-4-6-15/h2-8,11,21H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: DNEXWUFADHCNIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.327122
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.76607925
• LogD (pH = 7.4): 2.4903343
• Log P: 3.3307781
• 摩尔折射率: 106.2547 cm^3
• 极化性: 37.554867 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: 3.35
• LOG S: -3.38
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4