5-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one

• ChemBase编号: 601483
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ccc(OC3CCCC3)cc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H28N4O2/c1-23-21(26)14-18(15-22-23)25-12-10-24(11-13-25)16-17-6-8-20(9-7-17)27-19-4-2-3-5-19/h6-9,14-15,19H,2-5,10-13,16H2,1H3
• InChIKey: AOUSEQJJUBQLMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-2-methyl-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(4-{[4-(cyclopentyloxy)phenyl]methyl}piperazin-1-yl)-2-methylpyridazin-3-one
• 别名: 5-{4-[4-(cyclopentyloxy)benzyl]piperazin-1-yl}-2-methylpyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.17599912
• LogD (pH = 7.4): 1.8853126
• Log P: 2.3709497
• 摩尔折射率: 108.0909 cm^3
• 极化性: 40.794132 Å^3
• 极化表面积: 48.38 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: 2.54
• LOG S: -4.06
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 5