N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

• ChemBase编号: 552839
• 分子式: C19H17ClFN3O2
• 平均质量: 373.8085832
• 单一同位素质量: 373.0993327
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)O)C(=O)N(Cc1c(F)cccc1Cl)CC
• Canonical SMILES: CCN(C(=O)c1[nH]nc(c1)c1ccc(cc1)O)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFN3O2/c1-2-24(11-14-15(20)4-3-5-16(14)21)19(26)18-10-17(22-23-18)12-6-8-13(25)9-7-12/h3-10,25H,2,11H2,1H3,(H,22,23)
• InChIKey: PRWFDNIDHOBWNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-5-(4-hydroxyphenyl)-2H-pyrazole-3-carboxamide
• 别名: N-(2-chloro-6-fluorobenzyl)-N-ethyl-3-(4-hydroxyphenyl)-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.132929
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.05284
• LogD (pH = 7.4): 4.045097
• Log P: 4.0529613
• 摩尔折射率: 99.6222 cm^3
• 极化性: 38.182304 Å^3
• 极化表面积: 69.22 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 2
• Log P: 1.98
• LOG S: -3.04
• 极化表面积: 69.22 Å^2