2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one

• ChemBase编号: 577584
• 分子式: C19H18N4O2
• 平均质量: 334.37182
• 单一同位素质量: 334.14297584
• SMILES: C1(=O)N(Cc2c1cccn2)CCN1N=C(CCC1=O)c1ccccc1
• Canonical SMILES: O=C1CCC(=NN1CCN1Cc2c(C1=O)cccn2)c1ccccc1
• InChI: InChI=1S/C19H18N4O2/c24-18-9-8-16(14-5-2-1-3-6-14)21-23(18)12-11-22-13-17-15(19(22)25)7-4-10-20-17/h1-7,10H,8-9,11-13H2
• InChIKey: KJJIXJBVEOGROU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{5-oxo-5H,6H,7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)-6-phenyl-2,3,4,5-tetrahydropyridazin-3-one
• IUPAC传统名: 2-(2-{5-oxo-7H-pyrrolo[3,4-b]pyridin-6-yl}ethyl)-6-phenyl-4,5-dihydropyridazin-3-one
• 别名: 6-[2-(6-oxo-3-phenyl-5,6-dihydropyridazin-1(4H)-yl)ethyl]-6,7-dihydro-5H-pyrrolo[3,4-b]pyridin-5-one

理论计算性质

JChem

• Acid pKa: 13.981259
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94012636
• LogD (pH = 7.4): 0.94072235
• Log P: 0.9407301
• 摩尔折射率: 93.3664 cm^3
• 极化性: 35.21924 Å^3
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.83
• LOG S: -2.34
• 极化表面积: 65.87 Å^2
• 可自由旋转的化学键: 4