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

• ChemBase编号: 787502
• 分子式: C16H17N5O4
• 平均质量: 343.33728
• 单一同位素质量: 343.12805405
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C(=O)NCCOc1nonc1C
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C(=O)NCCOc1nonc1C
• InChI: InChI=1S/C16H17N5O4/c1-10-16(21-25-20-10)24-7-6-17-15(22)13-9-18-19-14(13)11-4-3-5-12(8-11)23-2/h3-5,8-9H,6-7H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: WYDWWJWIVDFGKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide
• IUPAC传统名: 3-(3-methoxyphenyl)-N-{2-[(4-methyl-1,2,5-oxadiazol-3-yl)oxy]ethyl}-1H-pyrazole-4-carboxamide
• 别名: 3-(3-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: 9.749949
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.185825
• LogD (pH = 7.4): 1.1839515
• Log P: 1.1858732
• 摩尔折射率: 90.7757 cm^3
• 极化性: 34.329277 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: 1.14
• LOG S: -2.68
• 极化表面积: 115.16 Å^2
• 可自由旋转的化学键: 7