2-ethyl-4-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

• ChemBase ID: 493887
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: c1(n(c2ccc(c3[nH]ncc3)cc2)ccn1)c1nc(ncc1)CC
• Canonical SMILES: CCc1nccc(n1)c1nccn1c1ccc(cc1)c1ccn[nH]1
• InChI: InChI=1S/C18H16N6/c1-2-17-19-9-7-16(22-17)18-20-11-12-24(18)14-5-3-13(4-6-14)15-8-10-21-23-15/h3-12H,2H2,1H3,(H,21,23)
• InChIKey: OLZXUFPHJQYQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-4-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine
• IUPAC Traditional name: 2-ethyl-4-{1-[4-(2H-pyrazol-3-yl)phenyl]imidazol-2-yl}pyrimidine
• Synonyms: 2-ethyl-4-{1-[4-(1H-pyrazol-5-yl)phenyl]-1H-imidazol-2-yl}pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.443605
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2119267
• LogD (pH = 7.4): 3.2130883
• Log P: 3.2131069
• Molar Refractivity: 113.3527 cm^3
• Polarizability: 37.31077 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.82
• LOG S: -4.77
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 4