3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol

• ChemBase ID: 430866
• Molecular Formular: C19H21N5O
• Molecular Mass: 335.40294
• Monoisotopic Mass: 335.17461032
• SMILES: c1(c2n(c3cc4c(cc3O)CCCC4)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: Oc1cc2CCCCc2cc1n1ccnc1c1cc2n(n1)CCNC2
• InChI: InChI=1S/C19H21N5O/c25-18-10-14-4-2-1-3-13(14)9-17(18)23-7-6-21-19(23)16-11-15-12-20-5-8-24(15)22-16/h6-7,9-11,20,25H,1-5,8,12H2
• InChIKey: CGZMWWQLPKQQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• IUPAC Traditional name: 3-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)-5,6,7,8-tetrahydronaphthalen-2-ol
• Synonyms: 3-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-5,6,7,8-tetrahydro-2-naphthalenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.456857
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7000704
• LogD (pH = 7.4): 2.4632103
• Log P: 3.0304048
• Molar Refractivity: 128.259 cm^3
• Polarizability: 37.831375 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.26
• LOG S: -1.99
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 2