1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole

• ChemBase ID: 671528
• Molecular Formular: C15H21N5O2
• Molecular Mass: 303.35954
• Monoisotopic Mass: 303.16952494
• SMILES: c1(c2n([C@@H]3[C@H](COC3)OCC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CCO[C@H]1COC[C@@H]1n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C15H21N5O2/c1-2-22-14-10-21-9-13(14)19-5-4-17-15(19)12-7-11-8-16-3-6-20(11)18-12/h4-5,7,13-14,16H,2-3,6,8-10H2,1H3/t13-,14-/m0/s1
• InChIKey: BPIIDTIZGNAVBM-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazole
• IUPAC Traditional name: 1-[(3S,4R)-4-ethoxyoxolan-3-yl]-2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazole
• Synonyms: 2-{1-[(3R*,4R*)-4-ethoxytetrahydro-3-furanyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.9356554
• LogD (pH = 7.4): -0.1334229
• Log P: 0.43462363
• Molar Refractivity: 102.906 cm^3
• Polarizability: 32.103596 Å^3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -1.65
• LOG S: -0.3
• Polar Surface Area: 66.13 Å^2
• Rotatable Bonds: 4