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

• ChemBase编号: 317784
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: n1(ncc(c1)CNC(=O)C(c1cc(F)ccc1)N(C)C)c1c(C)cccc1
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCc1cnn(c1)c1ccccc1C)N(C)C
• InChI: InChI=1S/C21H23FN4O/c1-15-7-4-5-10-19(15)26-14-16(13-24-26)12-23-21(27)20(25(2)3)17-8-6-9-18(22)11-17/h4-11,13-14,20H,12H2,1-3H3,(H,23,27)
• InChIKey: LPXSMJKIMAUUHZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.571223
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.0694878
• LogD (pH = 7.4): 3.3672569
• Log P: 3.4877305
• 摩尔折射率: 105.3814 cm^3
• 极化性: 40.3461 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 3.43
• LOG S: -4.8
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6