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

• ChemBase ID: 593602
• Molecular Formular: C17H24N4O3
• Molecular Mass: 332.39746
• Monoisotopic Mass: 332.18484065
• SMILES: c1(n(nc(c1)CCC)C)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCCc1nn(c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-4-5-13-8-16(21(3)19-13)17(22)18-15-10-23-9-12(15)7-14-6-11(2)20-24-14/h6,8,12,15H,4-5,7,9-10H2,1-3H3,(H,18,22)/t12-,15+/m1/s1
• InChIKey: PYEPJSOQRRYSJX-DOMZBBRYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.511915
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.89073247
• LogD (pH = 7.4): 0.89082855
• Log P: 0.8908298
• Molar Refractivity: 101.4209 cm^3
• Polarizability: 33.753212 Å^3
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.34
• LOG S: -3.22
• Polar Surface Area: 82.18 Å^2
• Rotatable Bonds: 6