2-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol

• ChemBase ID: 727929
• Molecular Formular: C19H18N6O
• Molecular Mass: 346.38582
• Monoisotopic Mass: 346.15420923
• SMILES: c1(c2nn3c(c2)ncc(c3)CCO)nc(nn1c1ccccc1)C1CC1
• Canonical SMILES: OCCc1cnc2n(c1)nc(c2)c1nc(nn1c1ccccc1)C1CC1
• InChI: InChI=1S/C19H18N6O/c26-9-8-13-11-20-17-10-16(22-24(17)12-13)19-21-18(14-6-7-14)23-25(19)15-4-2-1-3-5-15/h1-5,10-12,14,26H,6-9H2
• InChIKey: ZBNLTTRUHRBFCV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethan-1-ol
• IUPAC Traditional name: 2-[2-(5-cyclopropyl-2-phenyl-1,2,4-triazol-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol
• Synonyms: 2-[2-(3-cyclopropyl-1-phenyl-1H-1,2,4-triazol-5-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.738126
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.275387
• LogD (pH = 7.4): 3.27539
• Log P: 3.27539
• Molar Refractivity: 119.6335 cm^3
• Polarizability: 37.803333 Å^3
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.74
• LOG S: -4.07
• Polar Surface Area: 81.13 Å^2
• Rotatable Bonds: 5