N-[(2R,4R,6S)-2-(propan-2-yl)-6-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxan-4-yl]benzamide

• ChemBase ID: 699545
• Molecular Formular: C21H29N3O2
• Molecular Mass: 355.47386
• Monoisotopic Mass: 355.22597718
• SMILES: c1(cn(nc1)C(C)C)[C@H]1O[C@H](C[C@@H](NC(=O)c2ccccc2)C1)C(C)C
• Canonical SMILES: CC([C@H]1C[C@H](C[C@H](O1)c1cnn(c1)C(C)C)NC(=O)c1ccccc1)C
• InChI: InChI=1S/C21H29N3O2/c1-14(2)19-10-18(23-21(25)16-8-6-5-7-9-16)11-20(26-19)17-12-22-24(13-17)15(3)4/h5-9,12-15,18-20H,10-11H2,1-4H3,(H,23,25)/t18-,19-,20+/m1/s1
• InChIKey: HSQMNPJZOJYSNU-AQNXPRMDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2R,4R,6S)-2-(propan-2-yl)-6-[1-(propan-2-yl)-1H-pyrazol-4-yl]oxan-4-yl]benzamide
• IUPAC Traditional name: N-[(2R,4R,6S)-2-isopropyl-6-(1-isopropylpyrazol-4-yl)oxan-4-yl]benzamide
• Synonyms: N-[(2R*,4R*,6S*)-2-isopropyl-6-(1-isopropyl-1H-pyrazol-4-yl)tetrahydro-2H-pyran-4-yl]benzamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.095431
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2982469
• LogD (pH = 7.4): 3.298301
• Log P: 3.2983017
• Molar Refractivity: 114.2766 cm^3
• Polarizability: 39.69549 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1
• Log P: 2.45
• LOG S: -3.88