2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide

• ChemBase编号: 673903
• 分子式: C24H24N6O4
• 平均质量: 460.48516
• 单一同位素质量: 460.18590328
• SMILES: n1c(noc1CCNC(=O)Cn1ncc(c1)NC(=O)Cc1c(OC)cccc1)c1ccccc1
• Canonical SMILES: COc1ccccc1CC(=O)Nc1cnn(c1)CC(=O)NCCc1onc(n1)c1ccccc1
• InChI: InChI=1S/C24H24N6O4/c1-33-20-10-6-5-9-18(20)13-21(31)27-19-14-26-30(15-19)16-22(32)25-12-11-23-28-24(29-34-23)17-7-3-2-4-8-17/h2-10,14-15H,11-13,16H2,1H3,(H,25,32)(H,27,31)
• InChIKey: RIEXFIZBTZIPDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2-methoxyphenyl)acetamido]-1H-pyrazol-1-yl}-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• IUPAC传统名: 2-{4-[2-(2-methoxyphenyl)acetamido]pyrazol-1-yl}-N-[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]acetamide
• 别名: 2-(2-methoxyphenyl)-N-[1-(2-oxo-2-{[2-(3-phenyl-1,2,4-oxadiazol-5-yl)ethyl]amino}ethyl)-1H-pyrazol-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 11.703193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.482692
• LogD (pH = 7.4): 2.4826882
• Log P: 2.4827094
• 摩尔折射率: 148.4792 cm^3
• 极化性: 47.70795 Å^3
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.56
• LOG S: -5.65
• 极化表面积: 124.17 Å^2
• 可自由旋转的化学键: 9