N-[(1R,2R)-1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-inden-2-yl]acetamide

• ChemBase ID: 344916
• Molecular Formular: C20H22N6O
• Molecular Mass: 362.42828
• Monoisotopic Mass: 362.18550935
• SMILES: c1(c2n([C@H]3[C@H](NC(=O)C)Cc4c3cccc4)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: CC(=O)N[C@@H]1Cc2c([C@H]1n1ccnc1c1nn3c(c1)CNCC3)cccc2
• InChI: InChI=1S/C20H22N6O/c1-13(27)23-17-10-14-4-2-3-5-16(14)19(17)25-8-7-22-20(25)18-11-15-12-21-6-9-26(15)24-18/h2-5,7-8,11,17,19,21H,6,9-10,12H2,1H3,(H,23,27)/t17-,19-/m1/s1
• InChIKey: WNNYAYHBJQMEPZ-IEBWSBKVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1R,2R)-1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-2,3-dihydro-1H-inden-2-yl]acetamide
• IUPAC Traditional name: N-[(1R,2R)-1-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-2,3-dihydro-1H-inden-2-yl]acetamide
• Synonyms: N-{(1S,2R)-1-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-inden-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.455639
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2386572
• LogD (pH = 7.4): 0.56152624
• Log P: 1.129516
• Molar Refractivity: 123.3552 cm^3
• Polarizability: 39.73998 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.02
• LOG S: -3.17
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 3