N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

• ChemBase编号: 457246
• 分子式: C19H23N5O3
• 平均质量: 369.41762
• 单一同位素质量: 369.18008962
• SMILES: c1(nc(on1)CCC(=O)NCCc1c([nH]nc1C)C)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1noc(n1)CCC(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H23N5O3/c1-12-14(13(2)23-22-12)10-11-20-17(25)8-9-18-21-19(24-27-18)15-6-4-5-7-16(15)26-3/h4-7H,8-11H2,1-3H3,(H,20,25)(H,22,23)
• InChIKey: QCMIQWTZFBGHBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• IUPAC传统名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide
• 别名: N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-3-[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]propanamide

理论计算性质

JChem

• Acid pKa: 14.799794
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.060945
• LogD (pH = 7.4): 2.0642958
• Log P: 2.0643387
• 摩尔折射率: 113.3975 cm^3
• 极化性: 38.599285 Å^3
• 极化表面积: 105.93 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: 6
• 质子供体: 2
• Log P: 0.12
• LOG S: -3.3
• 极化表面积: 105.93 Å^2
• 可自由旋转的化学键: 8