5-[4-(1-ethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 347444
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(c(n[nH]c(=O)c1)c1ccccc1)N1CCN(C(=O)c2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)C(=O)N1CCN(CC1)c1cc(=O)[nH]nc1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c1-2-26-14-16(13-21-26)20(28)25-10-8-24(9-11-25)17-12-18(27)22-23-19(17)15-6-4-3-5-7-15/h3-7,12-14H,2,8-11H2,1H3,(H,22,27)
• InChIKey: IRQRWTLNQLGSEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(1-ethyl-1H-pyrazole-4-carbonyl)piperazin-1-yl]-6-phenyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-[4-(1-ethylpyrazole-4-carbonyl)piperazin-1-yl]-6-phenyl-2H-pyridazin-3-one
• 别名: 5-{4-[(1-ethyl-1H-pyrazol-4-yl)carbonyl]piperazin-1-yl}-6-phenylpyridazin-3(2H)-one

理论计算性质

JChem

• Acid pKa: 10.242887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.0043405
• LogD (pH = 7.4): 1.0038098
• Log P: 1.004362
• 摩尔折射率: 119.0414 cm^3
• 极化性: 39.288086 Å^3
• 极化表面积: 82.83 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: 1
• Log P: 0.48
• LOG S: -2.37
• 极化表面积: 87.12 Å^2
• 可自由旋转的化学键: 4