4-(3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid

• ChemBase编号: 707608
• 分子式: C17H17N5O5
• 平均质量: 371.34738
• 单一同位素质量: 371.12296867
• SMILES: n1(ncc(c1)C(=O)NCCCc1c(non1)C(=O)O)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)C(=O)NCCCc1nonc1C(=O)O
• InChI: InChI=1S/C17H17N5O5/c1-26-14-7-3-2-6-13(14)22-10-11(9-19-22)16(23)18-8-4-5-12-15(17(24)25)21-27-20-12/h2-3,6-7,9-10H,4-5,8H2,1H3,(H,18,23)(H,24,25)
• InChIKey: PSBBXKMZLRFUTK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• IUPAC传统名: 4-(3-{[1-(2-methoxyphenyl)pyrazol-4-yl]formamido}propyl)-1,2,5-oxadiazole-3-carboxylic acid
• 别名: 4-[3-({[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}amino)propyl]-1,2,5-oxadiazole-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.728123
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.8323297
• LogD (pH = 7.4): -2.3544452
• Log P: 0.9396069
• 摩尔折射率: 95.6576 cm^3
• 极化性: 35.47712 Å^3
• 极化表面积: 132.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 3.0
• LOG S: -4.47
• 极化表面积: 132.37 Å^2
• 可自由旋转的化学键: 8