3-[5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1H-1,3-benzodiazol-1-yl]propan-1-ol

• ChemBase ID: 642588
• Molecular Formular: C19H21N7O
• Molecular Mass: 363.41634
• Monoisotopic Mass: 363.18075833
• SMILES: c1(c2n(c3cc4ncn(c4cc3)CCCO)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: OCCCn1cnc2c1ccc(c2)n1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H21N7O/c27-9-1-6-24-13-22-16-10-14(2-3-18(16)24)25-7-5-21-19(25)17-11-15-12-20-4-8-26(15)23-17/h2-3,5,7,10-11,13,20,27H,1,4,6,8-9,12H2
• InChIKey: PWTHXIDFHRBDHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-1H-1,3-benzodiazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[5-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-1,3-benzodiazol-1-yl]propan-1-ol
• Synonyms: 3-{5-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-1H-benzimidazol-1-yl}-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9230795
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8606277
• LogD (pH = 7.4): 0.18868932
• Log P: 0.7615079
• Molar Refractivity: 133.7608 cm^3
• Polarizability: 41.125645 Å^3
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.13
• LOG S: -2.26
• Polar Surface Area: 85.72 Å^2
• Rotatable Bonds: 5