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

• ChemBase编号: 469916
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ccc(n3cncc3)cc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(cc1)n1cncc1
• InChI: InChI=1S/C19H22N6O/c1-22-19(26)12-18(13-21-22)24-10-8-23(9-11-24)14-16-2-4-17(5-3-16)25-7-6-20-15-25/h2-7,12-13,15H,8-11,14H2,1H3
• InChIKey: OZEDYHPIDGGMHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0879865
• LogD (pH = 7.4): 0.10370459
• Log P: 0.9370836
• 摩尔折射率: 113.1629 cm^3
• 极化性: 38.724113 Å^3
• 极化表面积: 56.97 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: 0.72
• LOG S: -2.37
• 极化表面积: 59.19 Å^2
• 可自由旋转的化学键: 4