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

• ChemBase编号: 513886
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)NCC(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)CNC(=O)c1[nH]nc(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C21H23FN4O/c1-14-6-4-5-7-17(14)20(26(2)3)13-23-21(27)19-12-18(24-25-19)15-8-10-16(22)11-9-15/h4-12,20H,13H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: BOEOPDBVSMVAJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.463462
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0315243
• LogD (pH = 7.4): 2.7985044
• Log P: 3.550163
• 摩尔折射率: 105.9217 cm^3
• 极化性: 40.822426 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.62
• LOG S: -4.11
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6