methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine

• ChemBase ID: 369582
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: c1(n[nH]c2c1CCCC2)CN(Cc1nc(oc1)C(C)C)C
• Canonical SMILES: CN(Cc1n[nH]c2c1CCCC2)Cc1coc(n1)C(C)C
• InChI: InChI=1S/C16H24N4O/c1-11(2)16-17-12(10-21-16)8-20(3)9-15-13-6-4-5-7-14(13)18-19-15/h10-11H,4-9H2,1-3H3,(H,18,19)
• InChIKey: JTIBRTFRMUSRLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl({[2-(propan-2-yl)-1,3-oxazol-4-yl]methyl})(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• IUPAC Traditional name: [(2-isopropyl-1,3-oxazol-4-yl)methyl](methyl)(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)amine
• Synonyms: 1-(2-isopropyl-1,3-oxazol-4-yl)-N-methyl-N-(4,5,6,7-tetrahydro-1H-indazol-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.42279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3805802
• LogD (pH = 7.4): 2.6268232
• Log P: 2.6310697
• Molar Refractivity: 83.7215 cm^3
• Polarizability: 31.681917 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -2.39
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 5