5-{4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 450363
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N1CCN(c2cc(=O)n(nc2)C)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H22N6O3/c1-24-19(27)11-15(13-21-24)25-7-9-26(10-8-25)20(28)18-12-17(22-23-18)14-3-5-16(29-2)6-4-14/h3-6,11-13H,7-10H2,1-2H3,(H,22,23)
• InChIKey: GRYCAUREZQPIHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{4-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]piperazin-1-yl}-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-{4-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]piperazin-1-yl}-2-methylpyridazin-3-one
• 别名: 5-(4-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-1-piperazinyl)-2-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 9.428639
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6300322
• LogD (pH = 7.4): 0.62615657
• Log P: 0.6301043
• 摩尔折射率: 110.3359 cm^3
• 极化性: 41.39986 Å^3
• 极化表面积: 94.13 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: 5
• 质子供体: 1
• Log P: 0.41
• LOG S: -2.42
• 极化表面积: 96.35 Å^2
• 可自由旋转的化学键: 4