2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide

• ChemBase编号: 542884
• 分子式: C15H17F3N4O3
• 平均质量: 358.3156896
• 单一同位素质量: 358.12527508
• SMILES: c1(c(cc(o1)C)CNC(=O)Cn1c(=O)cc(cn1)N(C)C)C(F)(F)F
• Canonical SMILES: O=C(Cn1ncc(cc1=O)N(C)C)NCc1cc(oc1C(F)(F)F)C
• InChI: InChI=1S/C15H17F3N4O3/c1-9-4-10(14(25-9)15(16,17)18)6-19-12(23)8-22-13(24)5-11(7-20-22)21(2)3/h4-5,7H,6,8H2,1-3H3,(H,19,23)
• InChIKey: VKRPWMBQUSOSBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(dimethylamino)-6-oxo-1,6-dihydropyridazin-1-yl]-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide
• IUPAC传统名: 2-[4-(dimethylamino)-6-oxopyridazin-1-yl]-N-{[5-methyl-2-(trifluoromethyl)furan-3-yl]methyl}acetamide
• 别名: 2-[4-(dimethylamino)-6-oxo-1(6H)-pyridazinyl]-N-{[5-methyl-2-(trifluoromethyl)-3-furyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.256472
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.3591727
• LogD (pH = 7.4): 0.3591722
• Log P: 0.35917273
• 摩尔折射率: 85.4822 cm^3
• 极化性: 30.217186 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.26
• LOG S: -3.34
• 极化表面积: 80.37 Å^2
• 可自由旋转的化学键: 5