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

• ChemBase编号: 396555
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: n1c(noc1CNCCc1c([nH]nc1C)C)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1noc(n1)CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C17H21N5O/c1-11-6-4-5-7-14(11)17-19-16(23-22-17)10-18-9-8-15-12(2)20-21-13(15)3/h4-7,18H,8-10H2,1-3H3,(H,20,21)
• InChIKey: FGOQYRJQDZUJBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.281233
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.0036075
• LogD (pH = 7.4): 2.642813
• Log P: 3.0037272
• 摩尔折射率: 102.4976 cm^3
• 极化性: 34.37468 Å^3
• 极化表面积: 79.63 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: 5
• 质子供体: 2
• Log P: 1.56
• LOG S: -1.8
• 极化表面积: 79.63 Å^2
• 可自由旋转的化学键: 6