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

• ChemBase ID: 855142
• Molecular Formular: C17H29N5O
• Molecular Mass: 319.44506
• Monoisotopic Mass: 319.23721057
• SMILES: n1c(noc1CC(C)C)CN(Cc1n[nH]c(c1)C(C)(C)C)CC
• Canonical SMILES: CCN(Cc1n[nH]c(c1)C(C)(C)C)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C17H29N5O/c1-7-22(10-13-9-14(20-19-13)17(4,5)6)11-15-18-16(23-21-15)8-12(2)3/h9,12H,7-8,10-11H2,1-6H3,(H,19,20)
• InChIKey: OPZIPDQNQFUMFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914911
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.7443259
• LogD (pH = 7.4): 3.787231
• Log P: 3.7878065
• Molar Refractivity: 94.0145 cm^3
• Polarizability: 35.30145 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: 3.05
• LOG S: -3.12
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 8