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

• ChemBase编号: 344386
• 分子式: C15H19N3O
• 平均质量: 257.33086
• 单一同位素质量: 257.15281224
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCCC)ccc1
• Canonical SMILES: CCCOc1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C15H19N3O/c1-2-8-19-12-5-3-4-11(9-12)15-17-13-6-7-16-10-14(13)18-15/h3-5,9,16H,2,6-8,10H2,1H3,(H,17,18)
• InChIKey: QLHOVXJOJHIWMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.197061
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.58985406
• LogD (pH = 7.4): 1.1359051
• Log P: 1.972214
• 摩尔折射率: 85.8735 cm^3
• 极化性: 29.86073 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: 2.3
• LOG S: -2.03
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4