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

• ChemBase编号: 682294
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(nn2c(c1)CN(CC2)C)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: CN1CCn2c(C1)cc(n2)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-24-11-12-25-16(14-24)13-18(23-25)20(28)21-9-10-26-19(27)8-7-17(22-26)15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3,(H,21,28)
• InChIKey: ROZXZBWIICPINO-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]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC传统名: 5-methyl-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• 别名: 5-methyl-N-[2-(6-oxo-3-phenylpyridazin-1(6H)-yl)ethyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.044671
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4748149
• LogD (pH = 7.4): 0.95195305
• Log P: 0.96317923
• 摩尔折射率: 118.6468 cm^3
• 极化性: 39.67207 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 0.16
• LOG S: -3.4
• 极化表面积: 85.05 Å^2
• 可自由旋转的化学键: 5