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

• ChemBase编号: 468933
• 分子式: C16H18ClN3O
• 平均质量: 303.78662
• 单一同位素质量: 303.11383989
• SMILES: n1c2c([nH]c1c1ccc(cc1)Cl)CCN(C2)C1CCOC1
• Canonical SMILES: Clc1ccc(cc1)c1nc2c([nH]1)CCN(C2)C1COCC1
• InChI: InChI=1S/C16H18ClN3O/c17-12-3-1-11(2-4-12)16-18-14-5-7-20(9-15(14)19-16)13-6-8-21-10-13/h1-4,13H,5-10H2,(H,18,19)
• InChIKey: IWWBOKNPUHABFU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.252839
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64404964
• LogD (pH = 7.4): 1.9920027
• Log P: 2.1388738
• 摩尔折射率: 93.8473 cm^3
• 极化性: 32.838337 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.74
• LOG S: -2.75
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 2