2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethan-1-one

• ChemBase编号: 380665
• 分子式: C21H24FN7O3
• 平均质量: 441.4587632
• 单一同位素质量: 441.19246588
• SMILES: c1(nonc1C)N1CCN(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CC1
• Canonical SMILES: Fc1ccc(cc1)CN(c1ccc(nn1)OCC(=O)N1CCN(CC1)c1nonc1C)C
• InChI: InChI=1S/C21H24FN7O3/c1-15-21(26-32-25-15)29-11-9-28(10-12-29)20(30)14-31-19-8-7-18(23-24-19)27(2)13-16-3-5-17(22)6-4-16/h3-8H,9-14H2,1-2H3
• InChIKey: PTCQCORSJZQJKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(4-methyl-1,2,5-oxadiazol-3-yl)piperazin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-N-methyl-6-{2-[4-(4-methyl-1,2,5-oxadiazol-3-yl)-1-piperazinyl]-2-oxoethoxy}-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.501266
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.9529786
• LogD (pH = 7.4): 1.9535643
• Log P: 1.9535717
• 摩尔折射率: 119.6366 cm^3
• 极化性: 42.575005 Å^3
• 极化表面积: 100.72 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: 7
• 质子供体: 0
• Log P: 1.88
• LOG S: -4.11
• 极化表面积: 100.72 Å^2
• 可自由旋转的化学键: 7