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

• ChemBase ID: 654374
• Molecular Formular: C18H20N4O3S
• Molecular Mass: 372.4414
• Monoisotopic Mass: 372.12561152
• SMILES: c1(cc(n[nH]1)c1sc(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(s1)C
• InChI: InChI=1S/C18H20N4O3S/c1-10-5-13(25-22-10)6-12-8-24-9-16(12)19-18(23)15-7-14(20-21-15)17-4-3-11(2)26-17/h3-5,7,12,16H,6,8-9H2,1-2H3,(H,19,23)(H,20,21)/t12-,16+/m1/s1
• InChIKey: STQOEWLMYVPKPC-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-methylthiophen-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-methylthiophen-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(5-methyl-2-thienyl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.988508
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9466159
• LogD (pH = 7.4): 1.9359778
• Log P: 1.9467636
• Molar Refractivity: 99.0959 cm^3
• Polarizability: 37.902218 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.83
• LOG S: -2.62
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5