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

• ChemBase编号: 521450
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: COc1c(ccc(c1OC)OC)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-10-9-16(20(27-2)21(19)28-3)13-25-12-11-17-18(14-25)24-22(23-17)15-7-5-4-6-8-15/h4-10H,11-14H2,1-3H3,(H,23,24)
• InChIKey: RSOPNFKDAZLHFS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0364912
• LogD (pH = 7.4): 2.8515716
• Log P: 2.8850622
• 摩尔折射率: 119.4346 cm^3
• 极化性: 42.63822 Å^3
• 极化表面积: 59.61 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: 5
• 质子供体: 1
• Log P: 2.6
• LOG S: -3.18
• 极化表面积: 59.61 Å^2
• 可自由旋转的化学键: 6