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

• ChemBase编号: 334127
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)CC1COCC1
• Canonical SMILES: C1OCC(C1)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C17H21N3O/c1-2-4-14(5-3-1)17-18-15-6-8-20(11-16(15)19-17)10-13-7-9-21-12-13/h1-5,13H,6-12H2,(H,18,19)
• InChIKey: WILRBYRJDQFMEK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.256331
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.9310707
• LogD (pH = 7.4): 0.9193964
• Log P: 1.6523777
• 摩尔折射率: 94.0261 cm^3
• 极化性: 32.83129 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: 1.73
• LOG S: -1.74
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3