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

• ChemBase编号: 575962
• 分子式: C20H17N3O
• 平均质量: 315.36848
• 单一同位素质量: 315.13716218
• SMILES: c12c(nc[nH]2)CCNC1c1ccc(c2oc3c(c2)cccc3)cc1
• Canonical SMILES: c1nc2c([nH]1)C(NCC2)c1ccc(cc1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C20H17N3O/c1-2-4-17-15(3-1)11-18(24-17)13-5-7-14(8-6-13)19-20-16(9-10-21-19)22-12-23-20/h1-8,11-12,19,21H,9-10H2,(H,22,23)
• InChIKey: SIKHYYOABULYDL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.559978
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.7493647
• LogD (pH = 7.4): 2.483751
• Log P: 2.9134278
• 摩尔折射率: 93.0077 cm^3
• 极化性: 38.412907 Å^3
• 极化表面积: 53.85 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: 2
• Log P: 2.68
• LOG S: -2.78
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 2