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

• ChemBase编号: 560662
• 分子式: C18H24N4O2S
• 平均质量: 360.47376
• 单一同位素质量: 360.16199703
• SMILES: c1c(=O)n(ncc1N1CCN(Cc2sc(cc2)C2OCCC2)CC1)C
• Canonical SMILES: Cn1ncc(cc1=O)N1CCN(CC1)Cc1ccc(s1)C1CCCO1
• InChI: InChI=1S/C18H24N4O2S/c1-20-18(23)11-14(12-19-20)22-8-6-21(7-9-22)13-15-4-5-17(25-15)16-3-2-10-24-16/h4-5,11-12,16H,2-3,6-10,13H2,1H3
• InChIKey: FTIVZEQCHVVPGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-methyl-5-(4-{[5-(oxolan-2-yl)thiophen-2-yl]methyl}piperazin-1-yl)pyridazin-3-one
• 别名: 2-methyl-5-(4-{[5-(tetrahydrofuran-2-yl)-2-thienyl]methyl}piperazin-1-yl)pyridazin-3(2H)-one

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5561299
• LogD (pH = 7.4): 1.1286829
• Log P: 1.5605812
• 摩尔折射率: 100.6668 cm^3
• 极化性: 37.646263 Å^3
• 极化表面积: 48.38 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: 0.76
• LOG S: -2.48
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 4