4-chloro-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 632313
• 分子式: C15H17ClFN3O2
• 平均质量: 325.7657832
• 单一同位素质量: 325.0993327
• SMILES: c1(c(cn(n1)C)Cl)C(=O)NC(c1cc(c(cc1)OCC)F)C
• Canonical SMILES: CCOc1ccc(cc1F)C(NC(=O)c1nn(cc1Cl)C)C
• InChI: InChI=1S/C15H17ClFN3O2/c1-4-22-13-6-5-10(7-12(13)17)9(2)18-15(21)14-11(16)8-20(3)19-14/h5-9H,4H2,1-3H3,(H,18,21)
• InChIKey: MVSYAQUBKQCVEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 4-chloro-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methylpyrazole-3-carboxamide
• 别名: 4-chloro-N-[1-(4-ethoxy-3-fluorophenyl)ethyl]-1-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.48131
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9482033
• LogD (pH = 7.4): 2.948172
• Log P: 2.948204
• 摩尔折射率: 93.8289 cm^3
• 极化性: 31.054163 Å^3
• 极化表面积: 56.15 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: 2.02
• LOG S: -3.3
• 极化表面积: 56.15 Å^2
• 可自由旋转的化学键: 5