5-methyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-indazole

• ChemBase ID: 824555
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CC(OCC1)CCCC(C)C
• Canonical SMILES: CC(CCCC1OCCN(C1)C(=O)c1n[nH]c2c1cc(C)cc2)C
• InChI: InChI=1S/C19H27N3O2/c1-13(2)5-4-6-15-12-22(9-10-24-15)19(23)18-16-11-14(3)7-8-17(16)20-21-18/h7-8,11,13,15H,4-6,9-10,12H2,1-3H3,(H,20,21)
• InChIKey: KHCQZGUQCPJKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-indazole
• IUPAC Traditional name: 5-methyl-3-[2-(4-methylpentyl)morpholine-4-carbonyl]-1H-indazole
• Synonyms: 5-methyl-3-{[2-(4-methylpentyl)-4-morpholinyl]carbonyl}-1H-indazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.384344
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.834888
• LogD (pH = 7.4): 3.8344548
• Log P: 3.834894
• Molar Refractivity: 95.983 cm^3
• Polarizability: 37.62935 Å^3
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.72
• LOG S: -3.92
• Polar Surface Area: 58.22 Å^2
• Rotatable Bonds: 5