N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyridazine-4-carboxamide

• ChemBase编号: 766039
• 分子式: C14H12F3N3O
• 平均质量: 295.2597896
• 单一同位素质量: 295.09324668
• SMILES: C(=O)(N(Cc1cc(C(F)(F)F)ccc1)C)c1cnncc1
• Canonical SMILES: CN(C(=O)c1ccnnc1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H12F3N3O/c1-20(13(21)11-5-6-18-19-8-11)9-10-3-2-4-12(7-10)14(15,16)17/h2-8H,9H2,1H3
• InChIKey: HPOAYIVKPXIPBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyridazine-4-carboxamide
• IUPAC传统名: N-methyl-N-{[3-(trifluoromethyl)phenyl]methyl}pyridazine-4-carboxamide
• 别名: N-methyl-N-[3-(trifluoromethyl)benzyl]-4-pyridazinecarboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6761109
• LogD (pH = 7.4): 1.6761174
• Log P: 1.6761174
• 摩尔折射率: 73.2225 cm^3
• 极化性: 25.807962 Å^3
• 极化表面积: 46.09 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: 3
• 质子供体: 0
• Log P: 1.44
• LOG S: -2.75
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3