2-(4-fluorophenoxy)-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

• ChemBase编号: 556688
• 分子式: C13H14FN3O2
• 平均质量: 263.2675632
• 单一同位素质量: 263.10700492
• SMILES: c1([nH]ncc1)CN(C(=O)COc1ccc(F)cc1)C
• Canonical SMILES: CN(C(=O)COc1ccc(cc1)F)Cc1ccn[nH]1
• InChI: InChI=1S/C13H14FN3O2/c1-17(8-11-6-7-15-16-11)13(18)9-19-12-4-2-10(14)3-5-12/h2-7H,8-9H2,1H3,(H,15,16)
• InChIKey: PLBPETMVSBXPQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-fluorophenoxy)-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide
• IUPAC传统名: 2-(4-fluorophenoxy)-N-methyl-N-(2H-pyrazol-3-ylmethyl)acetamide
• 别名: 2-(4-fluorophenoxy)-N-methyl-N-(1H-pyrazol-5-ylmethyl)acetamide

理论计算性质

JChem

• Acid pKa: 12.974227
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0251821
• LogD (pH = 7.4): 1.0253246
• Log P: 1.0253276
• 摩尔折射率: 68.6153 cm^3
• 极化性: 25.699806 Å^3
• 极化表面积: 58.22 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: 1.34
• LOG S: -2.47
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5