[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]({[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl})methylamine

• ChemBase编号: 576621
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1CN(CCc1c([nH]nc1C)C)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN(CCc1c(C)n[nH]c1C)C
• InChI: InChI=1S/C18H23N5O2/c1-12-16(13(2)21-20-12)9-10-23(3)11-17-19-18(22-25-17)14-5-7-15(24-4)8-6-14/h5-8H,9-11H2,1-4H3,(H,20,21)
• InChIKey: JFTHWCAVQZPZDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.278553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6974435
• LogD (pH = 7.4): 2.3487766
• Log P: 2.715792
• 摩尔折射率: 109.2143 cm^3
• 极化性: 36.970284 Å^3
• 极化表面积: 80.07 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: 6
• 质子供体: 1
• Log P: 1.87
• LOG S: -3.15
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 6