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

• ChemBase编号: 565450
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c1(n[nH]c(c1)COc1c(F)cccc1)C(=O)NC(c1c(ccc(c1)C)C)C
• Canonical SMILES: Cc1ccc(c(c1)C(NC(=O)c1n[nH]c(c1)COc1ccccc1F)C)C
• InChI: InChI=1S/C21H22FN3O2/c1-13-8-9-14(2)17(10-13)15(3)23-21(26)19-11-16(24-25-19)12-27-20-7-5-4-6-18(20)22/h4-11,15H,12H2,1-3H3,(H,23,26)(H,24,25)
• InChIKey: QGIYXRYCOLCQPJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.105024
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.534886
• LogD (pH = 7.4): 4.5267196
• Log P: 4.534992
• 摩尔折射率: 103.632 cm^3
• 极化性: 38.55339 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: 3.36
• LOG S: -4.75
• 极化表面积: 67.01 Å^2
• 可自由旋转的化学键: 6