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

• ChemBase编号: 862333
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CC1OCCCC1
• Canonical SMILES: C1CCC(OC1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C18H23N3O/c1-2-6-14(7-3-1)18-19-16-9-10-21(13-17(16)20-18)12-15-8-4-5-11-22-15/h1-3,6-7,15H,4-5,8-13H2,(H,19,20)
• InChIKey: AHSRNGOUIUCLES-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71224326
• LogD (pH = 7.4): 2.241243
• Log P: 2.4967606
• 摩尔折射率: 98.2881 cm^3
• 极化性: 34.67645 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.36
• LOG S: -2.38
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3