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

• ChemBase ID: 481323
• Molecular Formular: C18H21N5O3
• Molecular Mass: 355.39104
• Monoisotopic Mass: 355.16443956
• SMILES: c1(cc(n[nH]1)c1n(ccc1)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)c1cccn1C
• InChI: InChI=1S/C18H21N5O3/c1-11-6-13(26-22-11)7-12-9-25-10-16(12)19-18(24)15-8-14(20-21-15)17-4-3-5-23(17)2/h3-6,8,12,16H,7,9-10H2,1-2H3,(H,19,24)(H,20,21)/t12-,16+/m1/s1
• InChIKey: HVYJDGNNJALNAJ-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-(1-methyl-1H-pyrrol-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-(1-methylpyrrol-2-yl)-2H-pyrazole-3-carboxamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(1-methyl-1H-pyrrol-2-yl)-1H-pyrazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.371366
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7472428
• LogD (pH = 7.4): 0.74281496
• Log P: 0.74731606
• Molar Refractivity: 96.6827 cm^3
• Polarizability: 36.919006 Å^3
• Polar Surface Area: 97.97 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: -0.32
• LOG S: -2.83
• Polar Surface Area: 97.97 Å^2
• Rotatable Bonds: 5