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

• ChemBase ID: 474499
• Molecular Formular: C21H27FN4O
• Molecular Mass: 370.4636832
• Monoisotopic Mass: 370.21688972
• SMILES: n12nc(cc1CNCC2)CCC(=O)N[C@@H]1[C@H](Cc2ccc(F)cc2)CCC1
• Canonical SMILES: O=C(N[C@H]1CCC[C@H]1Cc1ccc(cc1)F)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H27FN4O/c22-17-6-4-15(5-7-17)12-16-2-1-3-20(16)24-21(27)9-8-18-13-19-14-23-10-11-26(19)25-18/h4-7,13,16,20,23H,1-3,8-12,14H2,(H,24,27)/t16-,20-/m0/s1
• InChIKey: CLDFAXLYQDHCQQ-JXFKEZNVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-[(1S,2S)-2-[(4-fluorophenyl)methyl]cyclopentyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-[(1S*,2S*)-2-(4-fluorobenzyl)cyclopentyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.957599
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40931317
• LogD (pH = 7.4): 2.0831335
• Log P: 2.5216465
• Molar Refractivity: 114.1188 cm^3
• Polarizability: 39.67879 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.69
• LOG S: -3.34
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 6