5-(2-chloro-4-methoxyphenoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

• ChemBase编号: 727526
• 分子式: C16H16ClN5O4
• 平均质量: 377.78234
• 单一同位素质量: 377.0890817
• SMILES: c1(n[nH]c(c1)COc1c(cc(cc1)OC)Cl)C(=O)NCc1nc(on1)C
• Canonical SMILES: COc1ccc(c(c1)Cl)OCc1[nH]nc(c1)C(=O)NCc1noc(n1)C
• InChI: InChI=1S/C16H16ClN5O4/c1-9-19-15(22-26-9)7-18-16(23)13-5-10(20-21-13)8-25-14-4-3-11(24-2)6-12(14)17/h3-6H,7-8H2,1-2H3,(H,18,23)(H,20,21)
• InChIKey: BYRAUJGYGFHCLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• IUPAC传统名: 5-(2-chloro-4-methoxyphenoxymethyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide
• 别名: 5-[(2-chloro-4-methoxyphenoxy)methyl]-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1H-pyrazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.105226
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.678758
• LogD (pH = 7.4): 1.6706264
• Log P: 1.6788641
• 摩尔折射率: 94.7499 cm^3
• 极化性: 34.995384 Å^3
• 极化表面积: 115.16 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: 7
• 质子供体: 2
• Log P: 0.44
• LOG S: -2.33
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7