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

• ChemBase ID: 852989
• Molecular Formular: C20H22N4O3
• Molecular Mass: 366.41368
• Monoisotopic Mass: 366.16919058
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-12-3-5-14(6-4-12)17-9-18(23-22-17)20(25)21-19-11-26-10-15(19)8-16-7-13(2)24-27-16/h3-7,9,15,19H,8,10-11H2,1-2H3,(H,21,25)(H,22,23)/t15-,19+/m1/s1
• InChIKey: JMGGPIXRMYWKQA-BEFAXECRSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.434171
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0371003
• LogD (pH = 7.4): 2.033278
• Log P: 2.0371761
• Molar Refractivity: 102.1909 cm^3
• Polarizability: 39.198185 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: 1.0
• LOG S: -2.72
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 5