1-[3-methoxy-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 658023
• Molecular Formular: C17H17N9O
• Molecular Mass: 363.37658
• Monoisotopic Mass: 363.15560621
• SMILES: c1(c2n(c3c(cc(n4nnnc4)cc3)OC)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: COc1cc(ccc1n1ccnc1c1nn2c(c1)CNCC2)n1cnnn1
• InChI: InChI=1S/C17H17N9O/c1-27-16-9-12(26-11-20-22-23-26)2-3-15(16)24-6-5-19-17(24)14-8-13-10-18-4-7-25(13)21-14/h2-3,5-6,8-9,11,18H,4,7,10H2,1H3
• InChIKey: REHAAZACHZWBHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-methoxy-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 1-[3-methoxy-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)phenyl]-1,2,3,4-tetrazole
• Synonyms: 2-{1-[2-methoxy-4-(1H-tetrazol-1-yl)phenyl]-1H-imidazol-2-yl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -1.5689161
• LogD (pH = 7.4): 0.19459173
• Log P: 0.761469
• Molar Refractivity: 132.194 cm^3
• Polarizability: 38.586292 Å^3
• Polar Surface Area: 100.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.1
• LOG S: -2.24
• Polar Surface Area: 100.5 Å^2
• Rotatable Bonds: 4