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

• ChemBase编号: 471446
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1c(onc1COC)CN(Cc1n[nH]c(c1)C(C)(C)C)CC
• Canonical SMILES: COCc1noc(n1)CN(Cc1n[nH]c(c1)C(C)(C)C)CC
• InChI: InChI=1S/C15H25N5O2/c1-6-20(9-14-16-13(10-21-5)19-22-14)8-11-7-12(18-17-11)15(2,3)4/h7H,6,8-10H2,1-5H3,(H,17,18)
• InChIKey: JERDCAMYNIKNFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914907
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0111465
• LogD (pH = 7.4): 2.1784856
• Log P: 2.1810968
• 摩尔折射率: 86.6914 cm^3
• 极化性: 32.410656 Å^3
• 极化表面积: 80.07 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: 1
• Log P: 1.1
• LOG S: -1.36
• 极化表面积: 80.07 Å^2
• 可自由旋转的化学键: 8