(3S,4S)-1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(propan-2-yloxy)pyrrolidin-3-ol

• ChemBase ID: 555981
• Molecular Formular: C21H28N4O3
• Molecular Mass: 384.47202
• Monoisotopic Mass: 384.21614078
• SMILES: c1(nn2c(c1)CN(CC2)Cc1ccccc1)C(=O)N1C[C@@H]([C@H](C1)O)OC(C)C
• Canonical SMILES: CC(O[C@H]1CN(C[C@@H]1O)C(=O)c1cc2n(n1)CCN(C2)Cc1ccccc1)C
• InChI: InChI=1S/C21H28N4O3/c1-15(2)28-20-14-24(13-19(20)26)21(27)18-10-17-12-23(8-9-25(17)22-18)11-16-6-4-3-5-7-16/h3-7,10,15,19-20,26H,8-9,11-14H2,1-2H3/t19-,20-/m0/s1
• InChIKey: OFLFQTKWNSIPLJ-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-{5-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-(propan-2-yloxy)pyrrolidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-{5-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carbonyl}-4-isopropoxypyrrolidin-3-ol
• Synonyms: (3S*,4S*)-1-[(5-benzyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)carbonyl]-4-isopropoxypyrrolidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.770249
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.9198369
• LogD (pH = 7.4): 1.4692793
• Log P: 1.4836093
• Molar Refractivity: 118.3996 cm^3
• Polarizability: 41.1363 Å^3
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.86
• LOG S: -3.59
• Polar Surface Area: 70.83 Å^2
• Rotatable Bonds: 5