(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-ol

• ChemBase ID: 760998
• Molecular Formular: C18H18N4O4
• Molecular Mass: 354.35992
• Monoisotopic Mass: 354.13280508
• SMILES: c1(c2n(nc1)cc[nH]2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cnn2c1[nH]cc2
• InChI: InChI=1S/C18H18N4O4/c23-14-9-21(18(24)13-8-20-22-6-4-19-17(13)22)5-3-12(14)11-1-2-15-16(7-11)26-10-25-15/h1-2,4,6-8,12,14,19,23H,3,5,9-10H2/t12-,14+/m0/s1
• InChIKey: OKMBFQFJJQFDTR-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(1H-imidazo[1,2-b]pyrazol-7-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.460928
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0571307
• LogD (pH = 7.4): 1.0571308
• Log P: 1.0571309
• Molar Refractivity: 102.4634 cm^3
• Polarizability: 35.05537 Å^3
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.55
• LOG S: -2.24
• Polar Surface Area: 92.09 Å^2
• Rotatable Bonds: 2