N-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 619974
• 分子式: C22H26N4O2
• 平均质量: 378.46744
• 单一同位素质量: 378.20557609
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N(Cc1ccc(cc1)C)CCN(C)C
• Canonical SMILES: CN(CCN(C(=O)c1[nH]nc(c1)c1ccccc1O)Cc1ccc(cc1)C)C
• InChI: InChI=1S/C22H26N4O2/c1-16-8-10-17(11-9-16)15-26(13-12-25(2)3)22(28)20-14-19(23-24-20)18-6-4-5-7-21(18)27/h4-11,14,27H,12-13,15H2,1-3H3,(H,23,24)
• InChIKey: BJEPBDPDFAXGFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-5-(2-hydroxyphenyl)-N-[(4-methylphenyl)methyl]-2H-pyrazole-3-carboxamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(2-hydroxyphenyl)-N-(4-methylbenzyl)-1H-pyrazole-5-carboxamide

理论计算性质

Provided by Chembridge

• LOG S: -2.91
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 2
• Log P: 1.79

JChem

• 摩尔折射率: 112.9127 cm^3
• 极化性: 43.64277 Å^3
• 极化表面积: 72.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 8.940975
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.63170385
• LogD (pH = 7.4): 2.3718674
• Log P: 2.924028