1-(4-{[4-(4-ethylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 387474
• 分子式: C23H25N3O
• 平均质量: 359.4641
• 单一同位素质量: 359.19976244
• SMILES: c12C(N(CCc1[nH]cn2)Cc1ccc(C(=O)C)cc1)c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)C1N(CCc2c1nc[nH]2)Cc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C23H25N3O/c1-3-17-4-10-20(11-5-17)23-22-21(24-15-25-22)12-13-26(23)14-18-6-8-19(9-7-18)16(2)27/h4-11,15,23H,3,12-14H2,1-2H3,(H,24,25)
• InChIKey: UDWRCVJEFQIFQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(4-ethylphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(4-ethylphenyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)ethanone
• 别名: 1-(4-{[4-(4-ethylphenyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 12.938645
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8324144
• LogD (pH = 7.4): 3.7242374
• Log P: 3.7853727
• 摩尔折射率: 109.3463 cm^3
• 极化性: 41.77061 Å^3
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.88
• LOG S: -4.28
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5