2-{5-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 380951
• Molecular Formular: C22H20N6O
• Molecular Mass: 384.4338
• Monoisotopic Mass: 384.16985929
• SMILES: c1(c2nc3c([nH]2)cccc3)nn2c(c1)CN(C(=O)[C@H]1Nc3c(C1)cccc3)CC2
• Canonical SMILES: O=C([C@@H]1Cc2c(N1)cccc2)N1CCn2c(C1)cc(n2)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C22H20N6O/c29-22(20-11-14-5-1-2-6-16(14)23-20)27-9-10-28-15(13-27)12-19(26-28)21-24-17-7-3-4-8-18(17)25-21/h1-8,12,20,23H,9-11,13H2,(H,24,25)/t20-/m0/s1
• InChIKey: NYTURSLGUQETKX-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{5-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-{5-[(2S)-2,3-dihydro-1H-indole-2-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-1,3-benzodiazole
• Synonyms: 2-(1H-benzimidazol-2-yl)-5-[(2S)-2,3-dihydro-1H-indol-2-ylcarbonyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.216124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.400386
• LogD (pH = 7.4): 2.4131947
• Log P: 2.4139497
• Molar Refractivity: 132.0715 cm^3
• Polarizability: 43.272385 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.61
• LOG S: -4.23
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 2