N-[(2,3-dimethylphenyl)methyl]-5-(2-fluorophenoxymethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 400731
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NCc1c(c(ccc1)C)C
• Canonical SMILES: O=C(c1n[nH]c(c1)COc1ccccc1F)NCc1cccc(c1C)C
• InChI: InChI=1S/C20H20FN3O2/c1-13-6-5-7-15(14(13)2)11-22-20(25)18-10-16(23-24-18)12-26-19-9-4-3-8-17(19)21/h3-10H,11-12H2,1-2H3,(H,22,25)(H,23,24)
• InChIKey: DUMDHINISHMSOK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1086035
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.118312
• LogD (pH = 7.4): 4.110212
• Log P: 4.1184173
• 摩尔折射率: 99.2132 cm^3
• 极化性: 36.71705 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: 3.01
• LOG S: -4.35
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6