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

• ChemBase编号: 731336
• 分子式: C15H21N3O
• 平均质量: 259.34674
• 单一同位素质量: 259.16846231
• SMILES: c12c([nH]cn1)CCN(C2)CCC(c1oc(cc1)C)C
• Canonical SMILES: Cc1ccc(o1)C(CCN1CCc2c(C1)nc[nH]2)C
• InChI: InChI=1S/C15H21N3O/c1-11(15-4-3-12(2)19-15)5-7-18-8-6-13-14(9-18)17-10-16-13/h3-4,10-11H,5-9H2,1-2H3,(H,16,17)
• InChIKey: CTNLLRREMKGLJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044524
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0334849
• LogD (pH = 7.4): 0.8017257
• Log P: 1.535409
• 摩尔折射率: 76.4656 cm^3
• 极化性: 28.894548 Å^3
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.17
• LOG S: -1.94
• 极化表面积: 45.06 Å^2
• 可自由旋转的化学键: 4