2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide

• ChemBase编号: 473311
• 分子式: C15H19FN4O
• 平均质量: 290.3359632
• 单一同位素质量: 290.15428947
• SMILES: C(=O)(C(c1cc(F)ccc1)N(C)C)N(Cc1n[nH]cc1)C
• Canonical SMILES: CN(C(C(=O)N(Cc1n[nH]cc1)C)c1cccc(c1)F)C
• InChI: InChI=1S/C15H19FN4O/c1-19(2)14(11-5-4-6-12(16)9-11)15(21)20(3)10-13-7-8-17-18-13/h4-9,14H,10H2,1-3H3,(H,17,18)
• InChIKey: FDBFPOJSCIJCCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(dimethylamino)-2-(3-fluorophenyl)-N-methyl-N-(1H-pyrazol-3-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 14.18552
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.033035778
• LogD (pH = 7.4): 1.3650506
• Log P: 1.4978226
• 摩尔折射率: 80.0404 cm^3
• 极化性: 30.17753 Å^3
• 极化表面积: 52.23 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: 1
• Log P: 1.45
• LOG S: -2.56
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 5