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

• ChemBase ID: 566405
• Molecular Formular: C17H23N5OS
• Molecular Mass: 345.46242
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[5-(1H-pyrazol-5-yl)thiophen-2-yl]methyl}amine
• IUPAC Traditional name: ethyl({[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}){[5-(2H-pyrazol-3-yl)thiophen-2-yl]methyl}amine
• Synonyms: N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-N-{[5-(1H-pyrazol-5-yl)-2-thienyl]methyl}ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.09582
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7985077
• LogD (pH = 7.4): 3.4867716
• Log P: 3.5097172
• Molar Refractivity: 97.681 cm^3
• Polarizability: 37.61816 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.69
• LOG S: -3.86
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8