1-(2-methoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide

• ChemBase编号: 745327
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: n1(ncc(c1)C(=O)NCCOc1nonc1C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H17N5O4/c1-11-16(20-25-19-11)24-8-7-17-15(22)12-9-18-21(10-12)13-5-3-4-6-14(13)23-2/h3-6,9-10H,7-8H2,1-2H3,(H,17,22)
• InChIKey: ZNYYSEGYLUFFFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 1-(2-methoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}pyrazole-4-carboxamide
• 别名: 1-(2-methoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 13.279644
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.93442684
• LogD (pH = 7.4): 0.93443143
• Log P: 0.934432
• 摩尔折射率: 90.6858 cm^3
• 极化性: 33.68158 Å^3
• 极化表面积: 104.3 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: 1
• Log P: 1.92
• LOG S: -3.34
• 极化表面积: 104.3 Å^2
• 可自由旋转的化学键: 7