N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)-N-methylacetamide

• ChemBase编号: 635881
• 分子式: C19H27FN4O
• 平均质量: 346.4422832
• 单一同位素质量: 346.21688972
• SMILES: n1[nH]c(c(c1C)CCCN(C(=O)C(c1ccc(cc1)F)N(C)C)C)C
• Canonical SMILES: Fc1ccc(cc1)C(C(=O)N(CCCc1c(C)n[nH]c1C)C)N(C)C
• InChI: InChI=1S/C19H27FN4O/c1-13-17(14(2)22-21-13)7-6-12-24(5)19(25)18(23(3)4)15-8-10-16(20)11-9-15/h8-11,18H,6-7,12H2,1-5H3,(H,21,22)
• InChIKey: WWQXDWZFBUKYGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.198529
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.909361
• LogD (pH = 7.4): 2.3167684
• Log P: 2.4805121
• 摩尔折射率: 99.6598 cm^3
• 极化性: 37.37157 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.28
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7