2-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 831131
• 分子式: C19H22N4O4
• 平均质量: 370.40238
• 单一同位素质量: 370.1641052
• SMILES: n1(nc(ccc1=O)C)CC(=O)N1CCN(C(=O)c2cc(OC)ccc2)CC1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)Cn1nc(C)ccc1=O
• InChI: InChI=1S/C19H22N4O4/c1-14-6-7-17(24)23(20-14)13-18(25)21-8-10-22(11-9-21)19(26)15-4-3-5-16(12-15)27-2/h3-7,12H,8-11,13H2,1-2H3
• InChIKey: SHXARBCNYDVQLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-6-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{2-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-oxoethyl}-6-methylpyridazin-3-one
• 别名: 2-{2-[4-(3-methoxybenzoyl)-1-piperazinyl]-2-oxoethyl}-6-methyl-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590577
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.18431173
• LogD (pH = 7.4): -0.18431164
• Log P: -0.18431163
• 摩尔折射率: 100.4893 cm^3
• 极化性: 37.439495 Å^3
• 极化表面积: 82.52 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: 0
• Log P: -0.79
• LOG S: -2.54
• 极化表面积: 84.74 Å^2
• 可自由旋转的化学键: 4