5-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide

• ChemBase编号: 603667
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c12c(n[nH]c1CCN(C2)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CN1CCc2c(C1)c(n[nH]2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-25-11-9-17-15(13-25)19(23-22-17)20(28)21-10-12-26-18(27)8-7-16(24-26)14-5-3-2-4-6-14/h2-8H,9-13H2,1H3,(H,21,28)(H,22,23)
• InChIKey: JUDKKJIFABEQQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-3-carboxamide
• 别名: 5-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.02668
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.82554173
• LogD (pH = 7.4): 0.62400615
• Log P: 0.73164535
• 摩尔折射率: 108.8198 cm^3
• 极化性: 39.672638 Å^3
• 极化表面积: 93.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.88
• LOG S: -2.52
• 极化表面积: 95.91 Å^2
• 可自由旋转的化学键: 5