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

• ChemBase ID: 517888
• Molecular Formular: C16H24N4O
• Molecular Mass: 288.38796
• Monoisotopic Mass: 288.19501141
• SMILES: n1[nH]c(c2c1CCCC2)CCCN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1onc(c1)C)CCCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C16H24N4O/c1-12-10-13(21-19-12)11-20(2)9-5-8-16-14-6-3-4-7-15(14)17-18-16/h10H,3-9,11H2,1-2H3,(H,17,18)
• InChIKey: JBUXHNPCBHKGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propyl]amine
• IUPAC Traditional name: methyl[(3-methyl-1,2-oxazol-5-yl)methyl][3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propyl]amine
• Synonyms: N-methyl-N-[(3-methyl-5-isoxazolyl)methyl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.241093
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.59600115
• LogD (pH = 7.4): 1.1726735
• Log P: 2.1827102
• Molar Refractivity: 85.2576 cm^3
• Polarizability: 31.606749 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: 1.68
• LOG S: -3.19
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 6