5-(piperazin-1-yl)-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,3-dihydropyridazin-3-one

• ChemBase编号: 441386
• 分子式: C15H16F3N5O
• 平均质量: 339.3156496
• 单一同位素质量: 339.13069482
• SMILES: c1c(=O)n(ncc1N1CCNCC1)Cc1cnc(C(F)(F)F)cc1
• Canonical SMILES: O=c1cc(cnn1Cc1ccc(nc1)C(F)(F)F)N1CCNCC1
• InChI: InChI=1S/C15H16F3N5O/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22/h1-2,7-9,19H,3-6,10H2
• InChIKey: WYUPCMNQVOALFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(piperazin-1-yl)-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}-2,3-dihydropyridazin-3-one
• IUPAC传统名: 5-(piperazin-1-yl)-2-{[6-(trifluoromethyl)pyridin-3-yl]methyl}pyridazin-3-one
• 别名: 5-(1-piperazinyl)-2-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-3(2H)-pyridazinone

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 1
• Log P: 0.05
• LOG S: -3.02
• 极化表面积: 63.05 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.188289
• LogD (pH = 7.4): -0.69767386
• Log P: 0.83689755
• 摩尔折射率: 83.3646 cm^3
• 极化性: 30.08255 Å^3
• 极化表面积: 60.83 Å^2
• 可自由旋转的化学键: 4