N-(1-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide

• ChemBase ID: 448263
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: N1(C(=O)c2ccc(n3ncc(c3)NC(=O)C3CCOCC3)cc2)[C@@H](C=CC[C@H]1CC=C)C
• Canonical SMILES: C=CC[C@@H]1CC=C[C@H](N1C(=O)c1ccc(cc1)n1ncc(c1)NC(=O)C1CCOCC1)C
• InChI: InChI=1S/C25H30N4O3/c1-3-5-23-7-4-6-18(2)29(23)25(31)20-8-10-22(11-9-20)28-17-21(16-26-28)27-24(30)19-12-14-32-15-13-19/h3-4,6,8-11,16-19,23H,1,5,7,12-15H2,2H3,(H,27,30)/t18-,23-/m1/s1
• InChIKey: INXKVHYNYAWYFR-WZONZLPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{4-[(2R,6R)-6-methyl-2-(prop-2-en-1-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]phenyl}-1H-pyrazol-4-yl)oxane-4-carboxamide
• IUPAC Traditional name: N-(1-{4-[(2R,6R)-2-methyl-6-(prop-2-en-1-yl)-5,6-dihydro-2H-pyridine-1-carbonyl]phenyl}pyrazol-4-yl)oxane-4-carboxamide
• Synonyms: N-[1-(4-{[(2R*,6R*)-2-allyl-6-methyl-3,6-dihydro-1(2H)-pyridinyl]carbonyl}phenyl)-1H-pyrazol-4-yl]tetrahydro-2H-pyran-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.694852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1563687
• LogD (pH = 7.4): 3.1563568
• Log P: 3.156378
• Molar Refractivity: 128.0165 cm^3
• Polarizability: 47.8096 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.61
• LOG S: -6.58
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6