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

• ChemBase编号: 637227
• 分子式: C15H15N5O4
• 平均质量: 329.3107
• 单一同位素质量: 329.11240399
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)NCCOc1nonc1C
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)NCCOc1nonc1C
• InChI: InChI=1S/C15H15N5O4/c1-9-15(20-24-19-9)23-7-6-16-14(22)12-8-11(17-18-12)10-4-2-3-5-13(10)21/h2-5,8,21H,6-7H2,1H3,(H,16,22)(H,17,18)
• InChIKey: YUYNZTCESOSWHD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.8157625
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.9597635
• LogD (pH = 7.4): 0.9437788
• Log P: 0.95998025
• 摩尔折射率: 86.1709 cm^3
• 极化性: 32.43349 Å^3
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 3
• Log P: -0.32
• LOG S: -2.06
• 极化表面积: 126.16 Å^2
• 可自由旋转的化学键: 6