5-(3-acetylphenoxymethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide

• ChemBase编号: 317808
• 分子式: C21H20FN3O3
• 平均质量: 381.4002032
• 单一同位素质量: 381.14886974
• SMILES: c1(n[nH]c(c1)COc1cc(C(=O)C)ccc1)C(=O)N(Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)CN(C(=O)c1n[nH]c(c1)COc1cccc(c1)C(=O)C)C
• InChI: InChI=1S/C21H20FN3O3/c1-14(26)16-4-3-5-19(10-16)28-13-18-11-20(24-23-18)21(27)25(2)12-15-6-8-17(22)9-7-15/h3-11H,12-13H2,1-2H3,(H,23,24)
• InChIKey: DVFYSYPSNCDLGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-acetylphenoxymethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(3-acetylphenoxymethyl)-N-[(4-fluorophenyl)methyl]-N-methyl-1H-pyrazole-3-carboxamide
• 别名: 5-[(3-acetylphenoxy)methyl]-N-(4-fluorobenzyl)-N-methyl-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.08268
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8728857
• LogD (pH = 7.4): 2.8720193
• Log P: 2.872898
• 摩尔折射率: 104.4303 cm^3
• 极化性: 38.78439 Å^3
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.1
• LOG S: -4.98
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 7