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

• ChemBase编号: 553311
• 分子式: C22H24FN5O2
• 平均质量: 409.4566632
• 单一同位素质量: 409.19140325
• SMILES: n1c(N(Cc2ccc(F)cc2)C)ccc(n1)OCC(=O)NC(Cc1ncccc1)C
• Canonical SMILES: CC(Cc1ccccn1)NC(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H24FN5O2/c1-16(13-19-5-3-4-12-24-19)25-21(29)15-30-22-11-10-20(26-27-22)28(2)14-17-6-8-18(23)9-7-17/h3-12,16H,13-15H2,1-2H3,(H,25,29)
• InChIKey: HOIALOJRHGQRMV-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-[1-(pyridin-2-yl)propan-2-yl]acetamide
• IUPAC传统名: 2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]-N-[1-(pyridin-2-yl)propan-2-yl]acetamide
• 别名: 2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)-N-[1-methyl-2-(2-pyridinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.463589
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8749702
• LogD (pH = 7.4): 2.918261
• Log P: 2.9188433
• 摩尔折射率: 113.9674 cm^3
• 极化性: 42.426098 Å^3
• 极化表面积: 80.24 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: 5
• 质子供体: 1
• Log P: 2.47
• LOG S: -5.09
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 9