2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide

• ChemBase编号: 477857
• 分子式: C24H23FN6O2
• 平均质量: 446.4768232
• 单一同位素质量: 446.18665223
• SMILES: n1(nccc1)c1ccc(CNC(=O)COc2nnc(N(Cc3ccc(F)cc3)C)cc2)cc1
• Canonical SMILES: O=C(NCc1ccc(cc1)n1cccn1)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C24H23FN6O2/c1-30(16-19-3-7-20(25)8-4-19)22-11-12-24(29-28-22)33-17-23(32)26-15-18-5-9-21(10-6-18)31-14-2-13-27-31/h2-14H,15-17H2,1H3,(H,26,32)
• InChIKey: JGLGHIJYUWIIDW-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]-N-{[4-(1H-pyrazol-1-yl)phenyl]methyl}acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-{[4-(pyrazol-1-yl)phenyl]methyl}acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[4-(1H-pyrazol-1-yl)benzyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.787808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.4866242
• LogD (pH = 7.4): 3.487266
• Log P: 3.4872746
• 摩尔折射率: 125.89 cm^3
• 极化性: 46.701885 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.5
• LOG S: -6.34
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 9