N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 413846
• 分子式: C16H16F3N3O2
• 平均质量: 339.3123496
• 单一同位素质量: 339.11946143
• SMILES: C(c1cc(CN(C(=O)CCc2n[nH]c(=O)cc2)C)ccc1)(F)(F)F
• Canonical SMILES: O=c1ccc(n[nH]1)CCC(=O)N(Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C16H16F3N3O2/c1-22(10-11-3-2-4-12(9-11)16(17,18)19)15(24)8-6-13-5-7-14(23)21-20-13/h2-5,7,9H,6,8,10H2,1H3,(H,21,23)
• InChIKey: XMPYXACMEQNCHB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-3-(6-oxo-1,6-dihydropyridazin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: N-methyl-3-(6-oxo-1H-pyridazin-3-yl)-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: N-methyl-3-(6-oxo-1,6-dihydro-3-pyridazinyl)-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 10.502823
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7706922
• LogD (pH = 7.4): 1.7703928
• Log P: 1.7706963
• 摩尔折射率: 83.5326 cm^3
• 极化性: 30.236774 Å^3
• 极化表面积: 61.77 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: 3
• 质子供体: 1
• Log P: 1.17
• LOG S: -4.55
• 极化表面积: 66.06 Å^2
• 可自由旋转的化学键: 5