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

• ChemBase编号: 722449
• 分子式: C16H21N3O
• 平均质量: 271.35744
• 单一同位素质量: 271.16846231
• SMILES: c1(nc2c([nH]1)CCNC2)c1c(OCC(C)C)cccc1
• Canonical SMILES: CC(COc1ccccc1c1nc2c([nH]1)CCNC2)C
• InChI: InChI=1S/C16H21N3O/c1-11(2)10-20-15-6-4-3-5-12(15)16-18-13-7-8-17-9-14(13)19-16/h3-6,11,17H,7-10H2,1-2H3,(H,18,19)
• InChIKey: JGKYEZBSDGCZIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.912307
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.2183072
• LogD (pH = 7.4): 1.5102577
• Log P: 2.3371868
• 摩尔折射率: 90.3451 cm^3
• 极化性: 31.709797 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: 2.21
• LOG S: -2.06
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4