N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

• ChemBase ID: 478517
• Molecular Formular: C24H34N4O2
• Molecular Mass: 410.55236
• Monoisotopic Mass: 410.26817635
• SMILES: c12c(n(nc1)c1ccc(C(C)(C)C)cc1)CCCC2NC(=O)CCN1OCCCC1
• Canonical SMILES: O=C(NC1CCCc2c1cnn2c1ccc(cc1)C(C)(C)C)CCN1CCCCO1
• InChI: InChI=1S/C24H34N4O2/c1-24(2,3)18-9-11-19(12-10-18)28-22-8-6-7-21(20(22)17-25-28)26-23(29)13-15-27-14-4-5-16-30-27/h9-12,17,21H,4-8,13-16H2,1-3H3,(H,26,29)
• InChIKey: HBCGHQBAFQJKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• IUPAC Traditional name: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide
• Synonyms: N-[1-(4-tert-butylphenyl)-4,5,6,7-tetrahydro-1H-indazol-4-yl]-3-(1,2-oxazinan-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.237093
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.448358
• LogD (pH = 7.4): 3.448988
• Log P: 3.4489958
• Molar Refractivity: 119.8377 cm^3
• Polarizability: 46.837814 Å^3
• Polar Surface Area: 59.39 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: 4.72
• LOG S: -5.35
• Polar Surface Area: 59.39 Å^2
• Rotatable Bonds: 6