N-[1-(2-chlorophenyl)ethyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 762037
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(c1c(Cl)cccc1)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NC(c1ccccc1Cl)C
• InChI: InChI=1S/C19H17ClFN3O2/c1-12(14-6-2-3-7-15(14)20)22-19(25)17-10-13(23-24-17)11-26-18-9-5-4-8-16(18)21/h2-10,12H,11H2,1H3,(H,22,25)(H,23,24)
• InChIKey: MUIUNTGFJYJQML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2-chlorophenyl)ethyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• IUPAC传统名: N-[1-(2-chlorophenyl)ethyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide
• 别名: N-[1-(2-chlorophenyl)ethyl]-5-[(2-fluorophenoxy)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.104984
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.1120877
• LogD (pH = 7.4): 4.1039205
• Log P: 4.112194
• 摩尔折射率: 98.3544 cm^3
• 极化性: 36.939884 Å^3
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.03
• LOG S: -4.51
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6