3-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]propan-1-ol

• ChemBase ID: 511157
• Molecular Formular: C18H17N5O
• Molecular Mass: 319.36048
• Monoisotopic Mass: 319.14331019
• SMILES: c1(c2n(nc1)cccn2)c1cc(c2nn(cc2)CCCO)ccc1
• Canonical SMILES: OCCCn1ccc(n1)c1cccc(c1)c1cnn2c1nccc2
• InChI: InChI=1S/C18H17N5O/c24-11-3-8-22-10-6-17(21-22)15-5-1-4-14(12-15)16-13-20-23-9-2-7-19-18(16)23/h1-2,4-7,9-10,12-13,24H,3,8,11H2
• InChIKey: RRFSMPOYIZZTDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)-1H-pyrazol-1-yl]propan-1-ol
• IUPAC Traditional name: 3-[3-(3-{pyrazolo[1,5-a]pyrimidin-3-yl}phenyl)pyrazol-1-yl]propan-1-ol
• Synonyms: 3-[3-(3-pyrazolo[1,5-a]pyrimidin-3-ylphenyl)-1H-pyrazol-1-yl]-1-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.920108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1308649
• LogD (pH = 7.4): 2.1309898
• Log P: 2.1309915
• Molar Refractivity: 113.7351 cm^3
• Polarizability: 37.19493 Å^3
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.64
• LOG S: -3.78
• Polar Surface Area: 68.24 Å^2
• Rotatable Bonds: 5