2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-methylphenyl)acetamide

• ChemBase编号: 620229
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: n1(ncc(c1)CNC(=O)C(c1cc(ccc1)C)N(C)C)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)n1ncc(c1)CNC(=O)C(c1cccc(c1)C)N(C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-7-5-8-18(11-16)21(25(2)3)22(27)23-13-17-14-24-26(15-17)19-9-6-10-20(12-19)28-4/h5-12,14-15,21H,13H2,1-4H3,(H,23,27)
• InChIKey: HVHAHPMAWZEYQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-methylphenyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)pyrazol-4-yl]methyl}-2-(3-methylphenyl)acetamide
• 别名: 2-(dimethylamino)-N-{[1-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-2-(3-methylphenyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.133645
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3311589
• LogD (pH = 7.4): 2.905981
• Log P: 3.1873574
• 摩尔折射率: 111.6282 cm^3
• 极化性: 43.228752 Å^3
• 极化表面积: 59.39 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: 4
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.51
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 7