[(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine

• ChemBase ID: 313721
• Molecular Formular: C15H23ClN4O
• Molecular Mass: 310.82232
• Monoisotopic Mass: 310.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN(Cc1cc(no1)C(C)C)C
• Canonical SMILES: CCc1nn(c(c1CN(Cc1onc(c1)C(C)C)C)Cl)C
• InChI: InChI=1S/C15H23ClN4O/c1-6-13-12(15(16)20(5)17-13)9-19(4)8-11-7-14(10(2)3)18-21-11/h7,10H,6,8-9H2,1-5H3
• InChIKey: PHIUVOXVVIFWAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)methyl](methyl){[3-(propan-2-yl)-1,2-oxazol-5-yl]methyl}amine
• IUPAC Traditional name: [(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl][(3-isopropyl-1,2-oxazol-5-yl)methyl]methylamine
• Synonyms: 1-(5-chloro-3-ethyl-1-methyl-1H-pyrazol-4-yl)-N-[(3-isopropylisoxazol-5-yl)methyl]-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2054179
• LogD (pH = 7.4): 2.8575907
• Log P: 2.8773758
• Molar Refractivity: 97.2534 cm^3
• Polarizability: 32.491074 Å^3
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.88
• LOG S: -2.92
• Polar Surface Area: 47.09 Å^2
• Rotatable Bonds: 6