N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 838220
• Molecular Formular: C18H25N5O3
• Molecular Mass: 359.4228
• Monoisotopic Mass: 359.19573969
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(N[C@H]1COC[C@H]1Cc1onc(c1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H25N5O3/c1-12-6-16(26-22-12)7-13-10-25-11-17(13)20-18(24)3-2-14-8-15-9-19-4-5-23(15)21-14/h6,8,13,17,19H,2-5,7,9-11H2,1H3,(H,20,24)/t13-,17+/m1/s1
• InChIKey: HURWBYUEKYPGAR-DYVFJYSZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.854282
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.8125095
• LogD (pH = 7.4): -1.1386842
• Log P: -0.70017093
• Molar Refractivity: 107.1091 cm^3
• Polarizability: 36.672985 Å^3
• Polar Surface Area: 94.21 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: -1.63
• LOG S: -1.74
• Polar Surface Area: 94.21 Å^2
• Rotatable Bonds: 6