N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoro-3-hydroxy-N-methylbenzamide

• ChemBase编号: 471791
• 分子式: C15H18FN3O2
• 平均质量: 291.3207232
• 单一同位素质量: 291.13830505
• SMILES: c1(C(N(C(=O)c2cc(c(cc2)F)O)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc(c(c1)O)F
• InChI: InChI=1S/C15H18FN3O2/c1-8-14(9(2)18-17-8)10(3)19(4)15(21)11-5-6-12(16)13(20)7-11/h5-7,10,20H,1-4H3,(H,17,18)
• InChIKey: WMYRXTHOLMPERJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoro-3-hydroxy-N-methylbenzamide
• IUPAC传统名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoro-3-hydroxy-N-methylbenzamide
• 别名: N-[1-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-4-fluoro-3-hydroxy-N-methylbenzamide

理论计算性质

JChem

• Acid pKa: 7.750863
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8814197
• LogD (pH = 7.4): 1.7280042
• Log P: 1.8865385
• 摩尔折射率: 79.5871 cm^3
• 极化性: 28.927309 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3
• 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: -2.14
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 3