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

• ChemBase编号: 569118
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)C(c1c(F)cccc1)N(C)C
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C(c1ccccc1F)N(C)C
• InChI: InChI=1S/C21H23FN4O2/c1-26(2)20(17-6-4-5-7-18(17)22)21(27)23-12-15-13-24-25-19(15)14-8-10-16(28-3)11-9-14/h4-11,13,20H,12H2,1-3H3,(H,23,27)(H,24,25)
• InChIKey: PPCRYRMTLSRVNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.288813
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.258548
• LogD (pH = 7.4): 3.0392206
• Log P: 3.068079
• 摩尔折射率: 106.8933 cm^3
• 极化性: 41.7747 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 2.89
• LOG S: -4.46
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 7