2-(2,3-dihydro-1H-inden-1-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one

• ChemBase编号: 579801
• 分子式: C17H19N3O
• 平均质量: 281.35226
• 单一同位素质量: 281.15281224
• SMILES: c12c([nH]cn1)CCN(C(=O)CC1c3c(CC1)cccc3)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)CC1CCc2c1cccc2
• InChI: InChI=1S/C17H19N3O/c21-17(20-8-7-15-16(10-20)19-11-18-15)9-13-6-5-12-3-1-2-4-14(12)13/h1-4,11,13H,5-10H2,(H,18,19)
• InChIKey: QFLAOSCVJDXKRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1H-inden-1-yl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}ethanone
• 别名: 5-(2,3-dihydro-1H-inden-1-ylacetyl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.444838
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.9200423
• LogD (pH = 7.4): 1.4346786
• Log P: 1.45135
• 摩尔折射率: 81.7125 cm^3
• 极化性: 31.134983 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.93
• LOG S: -2.9
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 2