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

• ChemBase编号: 378265
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12C(c3cc4c(cc3OCC)CCC4)NCCc2[nH]cn1
• Canonical SMILES: CCOc1cc2CCCc2cc1C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H21N3O/c1-2-21-15-9-12-5-3-4-11(12)8-13(15)16-17-14(6-7-18-16)19-10-20-17/h8-10,16,18H,2-7H2,1H3,(H,19,20)
• InChIKey: DGACUIZBQNYEDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.942839
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0035367
• LogD (pH = 7.4): 2.2037117
• Log P: 2.3690362
• 摩尔折射率: 83.487 cm^3
• 极化性: 31.97148 Å^3
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.21
• LOG S: -2.15
• 极化表面积: 49.94 Å^2
• 可自由旋转的化学键: 3