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

• ChemBase编号: 400182
• 分子式: C15H17ClFN3O
• 平均质量: 309.7663832
• 单一同位素质量: 309.10441808
• SMILES: c1(C(N(C(=O)c2cc(c(cc2)F)Cl)C)C)c([nH]nc1C)C
• Canonical SMILES: O=C(N(C(c1c(C)n[nH]c1C)C)C)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C15H17ClFN3O/c1-8-14(9(2)19-18-8)10(3)20(4)15(21)11-5-6-13(17)12(16)7-11/h5-7,10H,1-4H3,(H,18,19)
• InChIKey: ICWGEEUUJSOVPK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.012172
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7914388
• LogD (pH = 7.4): 2.7941144
• Log P: 2.7941484
• 摩尔折射率: 82.411 cm^3
• 极化性: 30.229025 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 2.7
• LOG S: -3.77
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 3