2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

• ChemBase编号: 537574
• 分子式: C21H23FN4O
• 平均质量: 366.4319232
• 单一同位素质量: 366.1855896
• SMILES: C(=O)(C(c1c(F)cccc1)N(C)C)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)C(c1ccccc1F)N(C)C)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C21H23FN4O/c1-25(2)20(17-11-7-8-12-18(17)22)21(27)26(3)14-16-13-19(24-23-16)15-9-5-4-6-10-15/h4-13,20H,14H2,1-3H3,(H,23,24)
• InChIKey: MMLVGISTRRIHMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]acetamide
• 别名: 2-(dimethylamino)-2-(2-fluorophenyl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.114773
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.496989
• LogD (pH = 7.4): 3.3354406
• Log P: 3.3694274
• 摩尔折射率: 105.2043 cm^3
• 极化性: 41.107643 Å^3
• 极化表面积: 52.23 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: 3.35
• LOG S: -4.73
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6