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

• ChemBase编号: 438556
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2ccc(c3ncccc3)cc2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-24-21(27)14-19(15-23-24)26-12-10-25(11-13-26)16-17-5-7-18(8-6-17)20-4-2-3-9-22-20/h2-9,14-15H,10-13,16H2,1H3
• InChIKey: WJACBJKINYXOJH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.59102046
• LogD (pH = 7.4): 1.2059652
• Log P: 1.9893224
• 摩尔折射率: 107.8218 cm^3
• 极化性: 41.71165 Å^3
• 极化表面积: 52.04 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: 1.58
• LOG S: -3.19
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4