4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one

• ChemBase编号: 530370
• 分子式: C23H24N4O2
• 平均质量: 388.46226
• 单一同位素质量: 388.18992603
• SMILES: N1(C(=O)CN(c2nnc(c3c(OC)cccc3)cc2)CC1)Cc1cc(ccc1)C
• Canonical SMILES: COc1ccccc1c1ccc(nn1)N1CCN(C(=O)C1)Cc1cccc(c1)C
• InChI: InChI=1S/C23H24N4O2/c1-17-6-5-7-18(14-17)15-27-13-12-26(16-23(27)28)22-11-10-20(24-25-22)19-8-3-4-9-21(19)29-2/h3-11,14H,12-13,15-16H2,1-2H3
• InChIKey: RFWOLLCNPGGUBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• IUPAC传统名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-[(3-methylphenyl)methyl]piperazin-2-one
• 别名: 4-[6-(2-methoxyphenyl)pyridazin-3-yl]-1-(3-methylbenzyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.462072
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.536186
• LogD (pH = 7.4): 3.5384429
• Log P: 3.5384717
• 摩尔折射率: 115.1189 cm^3
• 极化性: 44.208733 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.21
• LOG S: -3.92
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 5