1-(3,5-dimethylphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-2-one

• ChemBase编号: 840065
• 分子式: C19H20N4O
• 平均质量: 320.3883
• 单一同位素质量: 320.16371128
• SMILES: N1(C(=O)CN(c2nc3[nH]ccc3cc2)CC1)c1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N4O/c1-13-9-14(2)11-16(10-13)23-8-7-22(12-18(23)24)17-4-3-15-5-6-20-19(15)21-17/h3-6,9-11H,7-8,12H2,1-2H3,(H,20,21)
• InChIKey: CITMEPHWNQKRLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethylphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-2-one
• IUPAC传统名: 1-(3,5-dimethylphenyl)-4-{1H-pyrrolo[2,3-b]pyridin-6-yl}piperazin-2-one
• 别名: 1-(3,5-dimethylphenyl)-4-(1H-pyrrolo[2,3-b]pyridin-6-yl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 14.313998
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0766692
• LogD (pH = 7.4): 3.544477
• Log P: 3.555968
• 摩尔折射率: 95.2735 cm^3
• 极化性: 36.070446 Å^3
• 极化表面积: 52.23 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: 2.23
• LOG S: -3.44
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 2