5-(3-fluorophenoxymethyl)-N-methyl-N-(2-phenylethyl)-1H-pyrazole-3-carboxamide

• ChemBase编号: 747963
• 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)COc1cc(F)ccc1)C(=O)N(CCc1ccccc1)C
• Canonical SMILES: Fc1cccc(c1)OCc1[nH]nc(c1)C(=O)N(CCc1ccccc1)C
• InChI: InChI=1S/C20H20FN3O2/c1-24(11-10-15-6-3-2-4-7-15)20(25)19-13-17(22-23-19)14-26-18-9-5-8-16(21)12-18/h2-9,12-13H,10-11,14H2,1H3,(H,22,23)
• InChIKey: YDRRTRCLJBEWLY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.088123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.6038997
• LogD (pH = 7.4): 3.6030438
• Log P: 3.6039119
• 摩尔折射率: 98.7825 cm^3
• 极化性: 36.869976 Å^3
• 极化表面积: 58.22 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: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.66
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 7