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

• ChemBase编号: 751843
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: c12c([nH]cn1)CCN(C(=O)CCC(=O)c1cc(c(cc1)OCC)C)C2
• Canonical SMILES: CCOc1ccc(cc1C)C(=O)CCC(=O)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C19H23N3O3/c1-3-25-18-6-4-14(10-13(18)2)17(23)5-7-19(24)22-9-8-15-16(11-22)21-12-20-15/h4,6,10,12H,3,5,7-9,11H2,1-2H3,(H,20,21)
• InChIKey: MSZQJRBRBKBQSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-ethoxy-3-methylphenyl)-4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,4-dione
• IUPAC传统名: 1-(4-ethoxy-3-methylphenyl)-4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}butane-1,4-dione
• 别名: 1-(4-ethoxy-3-methylphenyl)-4-oxo-4-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-yl)butan-1-one

理论计算性质

JChem

• Acid pKa: 12.443983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5960792
• LogD (pH = 7.4): 1.1107153
• Log P: 1.1273868
• 摩尔折射率: 95.5654 cm^3
• 极化性: 36.289307 Å^3
• 极化表面积: 75.29 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.38
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 6