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

• ChemBase编号: 60006
• 分子式: C13H13N3O2
• 平均质量: 243.26122
• 单一同位素质量: 243.10077667
• SMILES: c12C(c3cc4c(OCO4)cc3)NCCc1nc[nH]2
• Canonical SMILES: C1Cc2nc[nH]c2C(N1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C13H13N3O2/c1-2-10-11(18-7-17-10)5-8(1)12-13-9(3-4-14-12)15-6-16-13/h1-2,5-6,12,14H,3-4,7H2,(H,15,16)
• InChIKey: UIXFLQKJUPTGRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-(2H-1,3-benzodioxol-5-yl)-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine; 4-(2H-1,3-benzodioxol-5-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-(1,3-Benzodioxol-5-yl)-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine; 4-(benzo[d][1,3]dioxol-5-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

登记号

• MDL号: MFCD08742454
• PubChem SID: 162025747
• PubChem CID: 256468

理论计算性质

• Acid pKa: 13.559944
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.260396
• LogD (pH = 7.4): 0.44027093
• Log P: 0.8103113
• 摩尔折射率: 64.9198 cm^3
• 极化性: 25.444815 Å^3
• 极化表面积: 59.17 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds