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

• ChemBase编号: 633889
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C(c1cc(F)ccc1)N(C)C)C
• Canonical SMILES: Fc1cccc(c1)C(C(=O)NCCCc1c(C)n[nH]c1C)N(C)C
• InChI: InChI=1S/C18H25FN4O/c1-12-16(13(2)22-21-12)9-6-10-20-18(24)17(23(3)4)14-7-5-8-15(19)11-14/h5,7-8,11,17H,6,9-10H2,1-4H3,(H,20,24)(H,21,22)
• InChIKey: YSZLAFNPLUBRJX-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-(3-fluorophenyl)acetamide
• IUPAC传统名: N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(dimethylamino)-2-(3-fluorophenyl)acetamide
• 别名: 2-(dimethylamino)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]-2-(3-fluorophenyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.593729
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.83471316
• LogD (pH = 7.4): 2.1362023
• Log P: 2.256836
• 摩尔折射率: 94.7631 cm^3
• 极化性: 35.533207 Å^3
• 极化表面积: 61.02 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: 2
• Log P: 2.69
• LOG S: -3.92
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 7