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

• ChemBase ID: 636221
• Molecular Formular: C14H20N4O
• Molecular Mass: 260.3348
• Monoisotopic Mass: 260.16371128
• SMILES: c1(c2c(n[nH]1)CCCC2)CN(Cc1onc(c1)C)C
• Canonical SMILES: CN(Cc1[nH]nc2c1CCCC2)Cc1onc(c1)C
• InChI: InChI=1S/C14H20N4O/c1-10-7-11(19-17-10)8-18(2)9-14-12-5-3-4-6-13(12)15-16-14/h7H,3-6,8-9H2,1-2H3,(H,15,16)
• InChIKey: GJCZFMNXIILUQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.677156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.547936
• LogD (pH = 7.4): 1.5517381
• Log P: 1.6053877
• Molar Refractivity: 75.7476 cm^3
• Polarizability: 28.004374 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.2
• LOG S: -2.59
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 4