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

• ChemBase编号: 557809
• 分子式: C17H21N3O2
• 平均质量: 299.36754
• 单一同位素质量: 299.16337693
• SMILES: c12c([nH]cn1)CCN(C2)CC(Cc1cc2c(OCO2)cc1)C
• Canonical SMILES: CC(Cc1ccc2c(c1)OCO2)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N3O2/c1-12(6-13-2-3-16-17(7-13)22-11-21-16)8-20-5-4-14-15(9-20)19-10-18-14/h2-3,7,10,12H,4-6,8-9,11H2,1H3,(H,18,19)
• InChIKey: MQQXOWYETQDZDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.044521
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5367392
• LogD (pH = 7.4): 1.2991722
• Log P: 2.0547419
• 摩尔折射率: 84.5379 cm^3
• 极化性: 32.729153 Å^3
• 极化表面积: 50.38 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: 4
• 质子供体: 1
• Log P: 2.41
• LOG S: -2.43
• 极化表面积: 50.38 Å^2
• 可自由旋转的化学键: 4