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

• ChemBase编号: 507231
• 分子式: C26H28FN5O4
• 平均质量: 493.5300232
• 单一同位素质量: 493.21253262
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C26H28FN5O4/c1-30(17-19-7-9-20(27)10-8-19)23-11-12-24(29-28-23)36-18-25(33)31-13-15-32(16-14-31)26(34)21-5-3-4-6-22(21)35-2/h3-12H,13-18H2,1-2H3
• InChIKey: GONSXJGULCICEV-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-(2-methoxybenzoyl)piperazin-1-yl]ethan-1-one
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-1-[4-(2-methoxybenzoyl)piperazin-1-yl]ethanone
• 别名: N-(4-fluorobenzyl)-6-{2-[4-(2-methoxybenzoyl)-1-piperazinyl]-2-oxoethoxy}-N-methyl-3-pyridazinamine

理论计算性质

JChem

• Acid pKa: 16.50125
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.670583
• LogD (pH = 7.4): 2.6711686
• Log P: 2.671176
• 摩尔折射率: 135.2674 cm^3
• 极化性: 49.835976 Å^3
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.5
• LOG S: -4.54
• 极化表面积: 88.1 Å^2
• 可自由旋转的化学键: 7