1-phenyl-4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole

• ChemBase ID: 365308
• Molecular Formular: C17H20N4
• Molecular Mass: 280.3675
• Monoisotopic Mass: 280.16879666
• SMILES: n1(ncc(c1)CCn1c(ncc1)C(C)C)c1ccccc1
• Canonical SMILES: CC(c1nccn1CCc1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C17H20N4/c1-14(2)17-18-9-11-20(17)10-8-15-12-19-21(13-15)16-6-4-3-5-7-16/h3-7,9,11-14H,8,10H2,1-2H3
• InChIKey: JVGXIAODBCPKMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-{2-[2-(propan-2-yl)-1H-imidazol-1-yl]ethyl}-1H-pyrazole
• IUPAC Traditional name: 4-[2-(2-isopropylimidazol-1-yl)ethyl]-1-phenylpyrazole
• Synonyms: 4-[2-(2-isopropyl-1H-imidazol-1-yl)ethyl]-1-phenyl-1H-pyrazole

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.572894
• LogD (pH = 7.4): 3.3864217
• Log P: 3.5439916
• Molar Refractivity: 85.2809 cm^3
• Polarizability: 32.807446 Å^3
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.84
• LOG S: -3.67
• Polar Surface Area: 35.64 Å^2
• Rotatable Bonds: 5