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

• ChemBase编号: 654686
• 分子式: C16H17N3O
• 平均质量: 267.32568
• 单一同位素质量: 267.13716218
• SMILES: c1(C2c3nc[nH]c3CCN2)c(c2c(o1)ccc(c2)C)C
• Canonical SMILES: Cc1ccc2c(c1)c(C)c(o2)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H17N3O/c1-9-3-4-13-11(7-9)10(2)16(20-13)15-14-12(5-6-17-15)18-8-19-14/h3-4,7-8,15,17H,5-6H2,1-2H3,(H,18,19)
• InChIKey: AZZFSQPTFOTLMF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.918308
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.9614172
• LogD (pH = 7.4): 2.1515808
• Log P: 2.2681813
• 摩尔折射率: 78.195 cm^3
• 极化性: 30.893137 Å^3
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.07
• 极化表面积: 53.85 Å^2
• 可自由旋转的化学键: 1