N-{4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide

• ChemBase编号: 433699
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(c(c(cn1)C(NCc1ccc(NC(=O)C)cc1)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)n1ncc(c1C)C(NCc1ccc(cc1)NC(=O)C)C
• InChI: InChI=1S/C22H26N4O2/c1-15(23-13-18-5-7-19(8-6-18)25-17(3)27)22-14-24-26(16(22)2)20-9-11-21(28-4)12-10-20/h5-12,14-15,23H,13H2,1-4H3,(H,25,27)
• InChIKey: BFESZJBDNWGMGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide
• IUPAC传统名: N-{4-[({1-[1-(4-methoxyphenyl)-5-methylpyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide
• 别名: N-{4-[({1-[1-(4-methoxyphenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}amino)methyl]phenyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.355122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.19644949
• LogD (pH = 7.4): 1.8515139
• Log P: 3.0380616
• 摩尔折射率: 113.175 cm^3
• 极化性: 43.211117 Å^3
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.51
• LOG S: -4.84
• 极化表面积: 68.18 Å^2
• 可自由旋转的化学键: 6