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

• ChemBase ID: 513988
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)OC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C20H22N4O4/c1-12-7-16(28-24-12)8-14-10-27-11-19(14)21-20(25)18-9-17(22-23-18)13-3-5-15(26-2)6-4-13/h3-7,9,14,19H,8,10-11H2,1-2H3,(H,21,25)(H,22,23)/t14-,19+/m1/s1
• InChIKey: KFONCKQENBAVLS-KUHUBIRLSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.454161
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3660089
• LogD (pH = 7.4): 1.36236
• Log P: 1.3660835
• Molar Refractivity: 103.6129 cm^3
• Polarizability: 39.964893 Å^3
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.36
• LOG S: -2.29
• Polar Surface Area: 102.27 Å^2
• Rotatable Bonds: 6