2-(dimethylamino)-N-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-2-(4-fluorophenyl)acetamide

• ChemBase编号: 332101
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c1(c(n(nc1C)CC)C)CNC(=O)C(c1ccc(cc1)F)N(C)C
• Canonical SMILES: CCn1nc(c(c1C)CNC(=O)C(c1ccc(cc1)F)N(C)C)C
• InChI: InChI=1S/C18H25FN4O/c1-6-23-13(3)16(12(2)21-23)11-20-18(24)17(22(4)5)14-7-9-15(19)10-8-14/h7-10,17H,6,11H2,1-5H3,(H,20,24)
• InChIKey: ABTWJUHEDUPRBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.753303
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.47927
• LogD (pH = 7.4): 1.854478
• Log P: 2.00409
• 摩尔折射率: 105.3717 cm^3
• 极化性: 35.4519 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: 2.47
• LOG S: -3.73
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6