4-(4-ethoxy-3-methylphenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one

• ChemBase编号: 524110
• 分子式: C19H25N3O2
• 平均质量: 327.4207
• 单一同位素质量: 327.19467706
• SMILES: c12c([nH]cn1)CCN(C2)C(=O)CCCc1cc(c(cc1)OCC)C
• Canonical SMILES: CCOc1ccc(cc1C)CCCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H25N3O2/c1-3-24-18-8-7-15(11-14(18)2)5-4-6-19(23)22-10-9-16-17(12-22)21-13-20-16/h7-8,11,13H,3-6,9-10,12H2,1-2H3,(H,20,21)
• InChIKey: IHRAGYBDEXQYFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-ethoxy-3-methylphenyl)-1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• IUPAC传统名: 4-(4-ethoxy-3-methylphenyl)-1-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butan-1-one
• 别名: 5-[4-(4-ethoxy-3-methylphenyl)butanoyl]-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: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7404544
• LogD (pH = 7.4): 2.2550907
• Log P: 2.2717621
• 摩尔折射率: 94.7789 cm^3
• 极化性: 36.224743 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.77
• LOG S: -3.95
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6