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

• ChemBase编号: 344595
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: c12c([nH]cn1)CCN(C2)Cc1c(cc2c(c1)CCC2)OC
• Canonical SMILES: COc1cc2CCCc2cc1CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C17H21N3O/c1-21-17-8-13-4-2-3-12(13)7-14(17)9-20-6-5-15-16(10-20)19-11-18-15/h7-8,11H,2-6,9-10H2,1H3,(H,18,19)
• InChIKey: FOOBVJSVGITQHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0442705
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1280094
• LogD (pH = 7.4): 2.0804417
• Log P: 2.18332
• 摩尔折射率: 84.2878 cm^3
• 极化性: 31.973696 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 2.16
• LOG S: -2.1
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 3