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

• ChemBase编号: 566405
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(noc1CC(C)C)CN(Cc1sc(c2[nH]ncc2)cc1)CC
• Canonical SMILES: CCN(Cc1ccc(s1)c1[nH]ncc1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H23N5OS/c1-4-22(11-16-19-17(23-21-16)9-12(2)3)10-13-5-6-15(24-13)14-7-8-18-20-14/h5-8,12H,4,9-11H2,1-3H3,(H,18,20)
• InChIKey: CMCREHQNUUYFTD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.09582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7985077
• LogD (pH = 7.4): 3.4867716
• Log P: 3.5097172
• 摩尔折射率: 97.681 cm^3
• 极化性: 37.61816 Å^3
• 极化表面积: 70.84 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: 5
• 质子供体: 1
• Log P: 3.69
• LOG S: -3.86
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 8