N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide

• ChemBase ID: 750745
• Molecular Formular: C18H20N4O4
• Molecular Mass: 356.3758
• Monoisotopic Mass: 356.14845514
• SMILES: c1(cc(n[nH]1)c1oc(cc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1noc(c1)C[C@@H]1COC[C@@H]1NC(=O)c1[nH]nc(c1)c1ccc(o1)C
• InChI: InChI=1S/C18H20N4O4/c1-10-5-13(26-22-10)6-12-8-24-9-16(12)19-18(23)15-7-14(20-21-15)17-4-3-11(2)25-17/h3-5,7,12,16H,6,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,16+/m1/s1
• InChIKey: ZJDFEXINLJUMRV-WBMJQRKESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-(5-methylfuran-2-yl)-1H-pyrazole-5-carboxamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-5-(5-methylfuran-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: 3-(5-methyl-2-furyl)-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.6902275
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7832827
• LogD (pH = 7.4): 0.76239675
• Log P: 0.7835627
• Molar Refractivity: 94.6903 cm^3
• Polarizability: 36.124184 Å^3
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.31
• LOG S: -3.37
• Polar Surface Area: 106.18 Å^2
• Rotatable Bonds: 5