3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide

• ChemBase ID: 356220
• Molecular Formular: C22H26N4O3
• Molecular Mass: 394.46684
• Monoisotopic Mass: 394.20049071
• SMILES: n1(nc(cc1C)C)Cc1cc(C(=O)N[C@@H]2[C@H](Cc3onc(c3)C)COC2)ccc1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1cccc(c1)Cn1nc(cc1C)C
• InChI: InChI=1S/C22H26N4O3/c1-14-7-16(3)26(24-14)11-17-5-4-6-18(9-17)22(27)23-21-13-28-12-19(21)10-20-8-15(2)25-29-20/h4-9,19,21H,10-13H2,1-3H3,(H,23,27)/t19-,21+/m1/s1
• InChIKey: UKRAIPVUSRVVNL-CTNGQTDRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]benzamide
• Synonyms: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.978957
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7469851
• LogD (pH = 7.4): 1.7497236
• Log P: 1.7497586
• Molar Refractivity: 122.0778 cm^3
• Polarizability: 41.37549 Å^3
• Polar Surface Area: 82.18 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: 1.55
• LOG S: -3.4
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6