N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

• ChemBase编号: 734473
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1c(cc([nH]1)CNC(=O)C(c1ccc(cc1)F)N(C)C)C(C)(C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C18H25FN4O/c1-18(2,3)15-10-14(21-22-15)11-20-17(24)16(23(4)5)12-6-8-13(19)9-7-12/h6-10,16H,11H2,1-5H3,(H,20,24)(H,21,22)
• InChIKey: HWKWHNAQOKHHMU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• IUPAC传统名: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
• 别名: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide

理论计算性质

Provided by Chembridge

• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.86
• LOG S: -4.07

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 13.068796
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5201756
• LogD (pH = 7.4): 2.8939946
• Log P: 3.0435824
• 摩尔折射率: 93.8373 cm^3
• 极化性: 35.608635 Å^3
• 极化表面积: 61.02 Å^2