5-[4-(1H-pyrazol-1-yl)phenyl]pyrimidine

• ChemBase ID: 488482
• Molecular Formular: C13H10N4
• Molecular Mass: 222.2453
• Monoisotopic Mass: 222.09054634
• SMILES: n1(nccc1)c1ccc(c2cncnc2)cc1
• Canonical SMILES: c1ncc(cn1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C13H10N4/c1-6-16-17(7-1)13-4-2-11(3-5-13)12-8-14-10-15-9-12/h1-10H
• InChIKey: HWTKQZATMMZBBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-pyrazol-1-yl)phenyl]pyrimidine
• IUPAC Traditional name: 5-[4-(pyrazol-1-yl)phenyl]pyrimidine
• Synonyms: 5-[4-(1H-pyrazol-1-yl)phenyl]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7826961
• LogD (pH = 7.4): 1.7827783
• Log P: 1.7827793
• Molar Refractivity: 66.2202 cm^3
• Polarizability: 26.629011 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.52
• LOG S: -2.12
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 2