5-[2-(benzyloxy)ethyl]-4-(furan-3-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 681717
• 分子式: C19H21N3O2
• 平均质量: 323.38894
• 单一同位素质量: 323.16337693
• SMILES: c12C(c3cocc3)N(CCc1[nH]cn2)CCOCc1ccccc1
• Canonical SMILES: c1ccc(cc1)COCCN1CCc2c(C1c1cocc1)nc[nH]2
• InChI: InChI=1S/C19H21N3O2/c1-2-4-15(5-3-1)12-24-11-9-22-8-6-17-18(21-14-20-17)19(22)16-7-10-23-13-16/h1-5,7,10,13-14,19H,6,8-9,11-12H2,(H,20,21)
• InChIKey: BQCSKQIJHQBWJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.938262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3247948
• LogD (pH = 7.4): 2.2915897
• Log P: 2.3630052
• 摩尔折射率: 92.8582 cm^3
• 极化性: 35.642056 Å^3
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.81
• LOG S: -3.1
• 极化表面积: 54.29 Å^2
• 可自由旋转的化学键: 6