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

• ChemBase编号: 478929
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CCOCCC
• Canonical SMILES: CCCOCCN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H23N3O/c1-2-11-21-12-10-20-9-8-15-16(13-20)19-17(18-15)14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3,(H,18,19)
• InChIKey: OFTBLUIAIZQYMT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256281
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8977863
• LogD (pH = 7.4): 2.296239
• Log P: 2.4659576
• 摩尔折射率: 95.7485 cm^3
• 极化性: 33.56745 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.49
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6