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

• ChemBase编号: 503399
• 分子式: C19H20N4O2
• 平均质量: 336.3877
• 单一同位素质量: 336.1586259
• SMILES: C1(=O)N(c2cc(OC)ccc2)CCN(c2nc3[nH]ccc3cc2)C1C
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)c1ccc2c(n1)[nH]cc2
• InChI: InChI=1S/C19H20N4O2/c1-13-19(24)23(15-4-3-5-16(12-15)25-2)11-10-22(13)17-7-6-14-8-9-20-18(14)21-17/h3-9,12-13H,10-11H2,1-2H3,(H,20,21)
• InChIKey: BYCOCZZMDPKDPU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.121386
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4808753
• LogD (pH = 7.4): 2.9295304
• Log P: 2.9402182
• 摩尔折射率: 96.1482 cm^3
• 极化性: 36.89461 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.25
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 3