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

• ChemBase ID: 542051
• Molecular Formular: C19H19N5OS
• Molecular Mass: 365.45206
• Monoisotopic Mass: 365.13103125
• SMILES: c1(nn2c(c1)CNCC2)c1n(CC(c2sc3c(c2)cccc3)O)ccn1
• Canonical SMILES: OC(c1cc2c(s1)cccc2)Cn1ccnc1c1nn2c(c1)CNCC2
• InChI: InChI=1S/C19H19N5OS/c25-16(18-9-13-3-1-2-4-17(13)26-18)12-23-7-6-21-19(23)15-10-14-11-20-5-8-24(14)22-15/h1-4,6-7,9-10,16,20,25H,5,8,11-12H2
• InChIKey: BDKPMNFVBCETQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-benzothiophen-2-yl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)ethan-1-ol
• IUPAC Traditional name: 1-(1-benzothiophen-2-yl)-2-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)ethanol
• Synonyms: 1-(1-benzothien-2-yl)-2-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.487749
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05153285
• LogD (pH = 7.4): 1.7581426
• Log P: 2.32636
• Molar Refractivity: 122.3983 cm^3
• Polarizability: 40.446415 Å^3
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.89
• LOG S: -2.47
• Polar Surface Area: 67.9 Å^2
• Rotatable Bonds: 4