1-[(2-fluorophenyl)methyl]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 838982
• 分子式: C22H19FN6O2
• 平均质量: 418.4236632
• 单一同位素质量: 418.1553521
• SMILES: c1(nnn(c1)Cc1c(F)cccc1)C(=O)NCCn1nc(ccc1=O)c1ccccc1
• Canonical SMILES: O=C(c1nnn(c1)Cc1ccccc1F)NCCn1nc(ccc1=O)c1ccccc1
• InChI: InChI=1S/C22H19FN6O2/c23-18-9-5-4-8-17(18)14-28-15-20(25-27-28)22(31)24-12-13-29-21(30)11-10-19(26-29)16-6-2-1-3-7-16/h1-11,15H,12-14H2,(H,24,31)
• InChIKey: MUMMCAJGGGMCBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluorophenyl)methyl]-N-[2-(6-oxo-3-phenyl-1,6-dihydropyridazin-1-yl)ethyl]-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: 1-[(2-fluorophenyl)methyl]-N-[2-(6-oxo-3-phenylpyridazin-1-yl)ethyl]-1,2,3-triazole-4-carboxamide
• 别名: 1-(2-fluorobenzyl)-N-[2-(6-oxo-3-phenyl-1(6H)-pyridazinyl)ethyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.704985
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7596052
• LogD (pH = 7.4): 2.7595863
• Log P: 2.7596054
• 摩尔折射率: 125.3816 cm^3
• 极化性: 41.76546 Å^3
• 极化表面积: 92.48 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.41
• LOG S: -6.27
• 极化表面积: 94.7 Å^2
• 可自由旋转的化学键: 7