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

• ChemBase编号: 458592
• 分子式: C19H19N3O
• 平均质量: 305.37366
• 单一同位素质量: 305.15281224
• SMILES: n1c([nH]c2c1CNCC2)c1cc(OCc2ccccc2)ccc1
• Canonical SMILES: c1ccc(cc1)COc1cccc(c1)c1nc2c([nH]1)CCNC2
• InChI: InChI=1S/C19H19N3O/c1-2-5-14(6-3-1)13-23-16-8-4-7-15(11-16)19-21-17-9-10-20-12-18(17)22-19/h1-8,11,20H,9-10,12-13H2,(H,21,22)
• InChIKey: TXBSIQDZBPAUOC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.196752
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.25529414
• LogD (pH = 7.4): 1.981056
• Log P: 2.8173568
• 摩尔折射率: 101.2135 cm^3
• 极化性: 35.791077 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: 2.89
• LOG S: -2.89
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 4