[(5-tert-butyl-1H-pyrazol-3-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine

• ChemBase ID: 848282
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(cc(no1)CN(Cc1n[nH]c(c1)C(C)(C)C)C)C1CC1
• Canonical SMILES: CN(Cc1n[nH]c(c1)C(C)(C)C)Cc1noc(c1)C1CC1
• InChI: InChI=1S/C16H24N4O/c1-16(2,3)15-8-12(17-18-15)9-20(4)10-13-7-14(21-19-13)11-5-6-11/h7-8,11H,5-6,9-10H2,1-4H3,(H,17,18)
• InChIKey: KQPSXKNQVURJDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• IUPAC Traditional name: [(5-tert-butyl-1H-pyrazol-3-yl)methyl][(5-cyclopropyl-1,2-oxazol-3-yl)methyl]methylamine
• Synonyms: 1-(5-tert-butyl-1H-pyrazol-3-yl)-N-[(5-cyclopropylisoxazol-3-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915044
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3423042
• LogD (pH = 7.4): 2.5556493
• Log P: 2.559177
• Molar Refractivity: 84.1848 cm^3
• Polarizability: 31.761711 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.55
• LOG S: -2.47
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6