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

• ChemBase ID: 341948
• Molecular Formular: C16H22N4O3
• Molecular Mass: 318.37088
• Monoisotopic Mass: 318.16919058
• SMILES: c1([nH]nc(c1)CCC)C(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCCc1n[nH]c(c1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H22N4O3/c1-3-4-12-7-14(19-18-12)16(21)17-15-9-22-8-11(15)6-13-5-10(2)20-23-13/h5,7,11,15H,3-4,6,8-9H2,1-2H3,(H,17,21)(H,18,19)/t11-,15+/m1/s1
• InChIKey: MBOABHMLAGKEKX-ABAIWWIYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.792264
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7670012
• LogD (pH = 7.4): 0.7654387
• Log P: 0.76715374
• Molar Refractivity: 86.2049 cm^3
• Polarizability: 32.000256 Å^3
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.16
• LOG S: -2.97
• Polar Surface Area: 93.04 Å^2
• Rotatable Bonds: 6