N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide

• ChemBase编号: 128901
• 分子式: C23H20F3N5O2
• 平均质量: 455.4324096
• 单一同位素质量: 455.15690957
• SMILES: n1ncccc1NC(=O)N1CC/C(=C/c2cc(ccc2)Oc2ccc(cn2)C(F)(F)F)/CC1
• Canonical SMILES: O=C(N1CC/C(=C/c2cccc(c2)Oc2ccc(cn2)C(F)(F)F)/CC1)Nc1cccnn1
• InChI: InChI=1S/C23H20F3N5O2/c24-23(25,26)18-6-7-21(27-15-18)33-19-4-1-3-17(14-19)13-16-8-11-31(12-9-16)22(32)29-20-5-2-10-28-30-20/h1-7,10,13-15H,8-9,11-12H2,(H,29,30,32)
• InChIKey: BATCTBJIJJEPHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide
• IUPAC传统名: N-(pyridazin-3-yl)-4-[(3-{[5-(trifluoromethyl)pyridin-2-yl]oxy}phenyl)methylidene]piperidine-1-carboxamide
• 别名: PF-04457845

登记号

• PubChem SID: 162223203
• PubChem CID: 24771824
• CHEMBL: 1651534
• 维基百科标题: PF-04457845

理论计算性质

• Acid pKa: 11.225453
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8695436
• LogD (pH = 7.4): 3.869515
• Log P: 3.8695772
• 摩尔折射率: 120.0187 cm^3
• 极化性: 42.965946 Å^3
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

药理学性质

• 法定药品分级: Investigational New Drug