6-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase编号: 705021
• 分子式: C19H18N4O3
• 平均质量: 350.37122
• 单一同位素质量: 350.13789046
• SMILES: c12c(n[nH]c2CCN(C(=O)c2[nH]c(=O)ccc2)C1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1n[nH]c2c1CN(CC2)C(=O)c1cccc(=O)[nH]1
• InChI: InChI=1S/C19H18N4O3/c1-26-13-5-2-4-12(10-13)18-14-11-23(9-8-15(14)21-22-18)19(25)16-6-3-7-17(24)20-16/h2-7,10H,8-9,11H2,1H3,(H,20,24)(H,21,22)
• InChIKey: ULTBTOFVVLEVOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(3-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC传统名: 6-[3-(3-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-1H-pyridin-2-one
• 别名: 6-{[3-(3-methoxyphenyl)-1,4,6,7-tetrahydro-5H-pyrazolo[4,3-c]pyridin-5-yl]carbonyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 9.567328
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9200322
• LogD (pH = 7.4): 0.91753894
• Log P: 0.9201476
• 摩尔折射率: 99.7911 cm^3
• 极化性: 37.646397 Å^3
• 极化表面积: 87.32 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: 4
• 质子供体: 2
• Log P: 0.86
• LOG S: -2.49
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 3