2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one

• ChemBase编号: 754527
• 分子式: C16H15F4N3O
• 平均质量: 341.3034128
• 单一同位素质量: 341.115125
• SMILES: c1c(=O)n(ncc1N1CCCC1)Cc1cc(C(F)(F)F)cc(c1)F
• Canonical SMILES: Fc1cc(Cn2ncc(cc2=O)N2CCCC2)cc(c1)C(F)(F)F
• InChI: InChI=1S/C16H15F4N3O/c17-13-6-11(5-12(7-13)16(18,19)20)10-23-15(24)8-14(9-21-23)22-3-1-2-4-22/h5-9H,1-4,10H2
• InChIKey: KVRNWKKKVMQVHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(pyrrolidin-1-yl)-2,3-dihydropyridazin-3-one
• IUPAC传统名: 2-{[3-fluoro-5-(trifluoromethyl)phenyl]methyl}-5-(pyrrolidin-1-yl)pyridazin-3-one
• 别名: 2-[3-fluoro-5-(trifluoromethyl)benzyl]-5-(1-pyrrolidinyl)-3(2H)-pyridazinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.7531474
• LogD (pH = 7.4): 2.7531474
• Log P: 2.7531474
• 摩尔折射率: 82.8955 cm^3
• 极化性: 29.19475 Å^3
• 极化表面积: 35.91 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: 2
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.59
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4