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

• ChemBase编号: 541904
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: n1[nH]c(cc1CNC(=O)C(c1ccc(cc1)F)N(C)C)C
• Canonical SMILES: CN(C(c1ccc(cc1)F)C(=O)NCc1n[nH]c(c1)C)C
• InChI: InChI=1S/C15H19FN4O/c1-10-8-13(19-18-10)9-17-15(21)14(20(2)3)11-4-6-12(16)7-5-11/h4-8,14H,9H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: QNODTMNRNICEBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.706113
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.049295105
• LogD (pH = 7.4): 1.3241211
• Log P: 1.4737079
• 摩尔折射率: 80.2934 cm^3
• 极化性: 30.10064 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.63
• LOG S: -2.71
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 5