N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide

• ChemBase编号: 705965
• 分子式: C23H28N4O2
• 平均质量: 392.49402
• 单一同位素质量: 392.22122616
• SMILES: c1(c(nn(c1)C)C)CNC(=O)COc1c(cc(cc1)c1ccccc1)CN(C)C
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NCc1cn(nc1C)C)c1ccccc1)C
• InChI: InChI=1S/C23H28N4O2/c1-17-21(15-27(4)25-17)13-24-23(28)16-29-22-11-10-19(12-20(22)14-26(2)3)18-8-6-5-7-9-18/h5-12,15H,13-14,16H2,1-4H3,(H,24,28)
• InChIKey: SVSUHNYEOSNBGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}acetamide
• IUPAC传统名: 2-{2-[(dimethylamino)methyl]-4-phenylphenoxy}-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
• 别名: 2-({3-[(dimethylamino)methyl]-4-biphenylyl}oxy)-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.087061
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.054536253
• LogD (pH = 7.4): 1.7202971
• Log P: 2.5826168
• 摩尔折射率: 127.1111 cm^3
• 极化性: 45.672836 Å^3
• 极化表面积: 59.39 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: 5
• 质子供体: 1
• Log P: 2.7
• LOG S: -4.09
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7