N-[(5-ethylpyridin-2-yl)methyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide

• ChemBase编号: 549949
• 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)NCc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)COc1ccc(nn1)N(Cc1ccc(cc1)F)C
• InChI: InChI=1S/C22H24FN5O2/c1-3-16-6-9-19(24-12-16)13-25-21(29)15-30-22-11-10-20(26-27-22)28(2)14-17-4-7-18(23)8-5-17/h4-12H,3,13-15H2,1-2H3,(H,25,29)
• InChIKey: SOYPRLBMFDXCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethylpyridin-2-yl)methyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide
• IUPAC传统名: N-[(5-ethylpyridin-2-yl)methyl]-2-[(6-{[(4-fluorophenyl)methyl](methyl)amino}pyridazin-3-yl)oxy]acetamide
• 别名: N-[(5-ethyl-2-pyridinyl)methyl]-2-({6-[(4-fluorobenzyl)(methyl)amino]-3-pyridazinyl}oxy)acetamide

理论计算性质

JChem

• Acid pKa: 12.811003
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.173031
• LogD (pH = 7.4): 3.2225723
• Log P: 3.2232456
• 摩尔折射率: 114.4914 cm^3
• 极化性: 42.349014 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: 2.97
• LOG S: -5.41
• 极化表面积: 80.24 Å^2
• 可自由旋转的化学键: 8