5,6-dimethyl-2-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 753591
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1(nc(c(cc1=O)C)C)CC(=O)N1CCN(Cc2cc(ccc2)C)CC1
• Canonical SMILES: Cc1cccc(c1)CN1CCN(CC1)C(=O)Cn1nc(C)c(cc1=O)C
• InChI: InChI=1S/C20H26N4O2/c1-15-5-4-6-18(11-15)13-22-7-9-23(10-8-22)20(26)14-24-19(25)12-16(2)17(3)21-24/h4-6,11-12H,7-10,13-14H2,1-3H3
• InChIKey: HSHYWDYUDRFAGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-2-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5,6-dimethyl-2-(2-{4-[(3-methylphenyl)methyl]piperazin-1-yl}-2-oxoethyl)pyridazin-3-one
• 别名: 5,6-dimethyl-2-{2-[4-(3-methylbenzyl)-1-piperazinyl]-2-oxoethyl}-3(2H)-pyridazinone

理论计算性质

JChem

• Acid pKa: 15.590865
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.11205765
• LogD (pH = 7.4): 1.3378437
• Log P: 1.5257359
• 摩尔折射率: 103.0953 cm^3
• 极化性: 39.0019 Å^3
• 极化表面积: 56.22 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: 0
• Log P: 1.12
• LOG S: -2.74
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 4