2-methyl-5-{4-[4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 427104
• 分子式: C20H22N6O3
• 平均质量: 394.42708
• 单一同位素质量: 394.17533859
• SMILES: N1(C(=O)CC(=N1)C)c1ccc(C(=O)N2CCN(c3cc(=O)n(nc3)C)CC2)cc1
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc(cc1)C(=O)N1CCN(CC1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C20H22N6O3/c1-14-11-19(28)26(22-14)16-5-3-15(4-6-16)20(29)25-9-7-24(8-10-25)17-12-18(27)23(2)21-13-17/h3-6,12-13H,7-11H2,1-2H3
• InChIKey: GFEZRGGUSXATKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{4-[4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoyl]piperazin-1-yl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-{4-[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)benzoyl]piperazin-1-yl}pyridazin-3-one
• 别名: 2-methyl-5-{4-[4-(3-methyl-5-oxo-4,5-dihydro-1H-pyrazol-1-yl)benzoyl]-1-piperazinyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 13.442658
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.08396888
• LogD (pH = 7.4): 0.083969176
• Log P: 0.08396958
• 摩尔折射率: 108.9781 cm^3
• 极化性: 39.722187 Å^3
• 极化表面积: 88.89 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: 5
• 质子供体: 0
• Log P: -1.2
• LOG S: -2.36
• 极化表面积: 91.11 Å^2
• 可自由旋转的化学键: 3