5-(3-{1-[(1-methyl-1H-imidazol-5-yl)methyl]-1H-pyrazol-3-yl}phenyl)pyrimidine

• ChemBase ID: 864178
• Molecular Formular: C18H16N6
• Molecular Mass: 316.35984
• Monoisotopic Mass: 316.14364454
• SMILES: n1n(Cc2n(cnc2)C)ccc1c1cc(c2cncnc2)ccc1
• Canonical SMILES: Cn1cncc1Cn1ccc(n1)c1cccc(c1)c1cncnc1
• InChI: InChI=1S/C18H16N6/c1-23-13-21-10-17(23)11-24-6-5-18(22-24)15-4-2-3-14(7-15)16-8-19-12-20-9-16/h2-10,12-13H,11H2,1H3
• InChIKey: XUKYABJYUGTEBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 103.8677 cm^3
• Polarizability: 37.229248 Å^3
• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3776926
• LogD (pH = 7.4): 1.8423094
• Log P: 1.9075768

供应商提供(Chembridge)

• Polar Surface Area: 61.42 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 0
• Log P: 1.4
• LOG S: -2.7