3-(3-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}propyl)pyridine

• ChemBase ID: 778418
• Molecular Formular: C25H27N5
• Molecular Mass: 397.51538
• Monoisotopic Mass: 397.22664589
• SMILES: c1(c2c(ncn2CCCc2cnccc2)c2ccccc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)c1n(CCCc2cccnc2)cnc1c1ccccc1)C
• InChI: InChI=1S/C25H27N5/c1-4-15-30-20(3)23(19(2)28-30)25-24(22-12-6-5-7-13-22)27-18-29(25)16-9-11-21-10-8-14-26-17-21/h4-8,10,12-14,17-18H,1,9,11,15-16H2,2-3H3
• InChIKey: KLBXQYRPMRVSOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}propyl)pyridine
• IUPAC Traditional name: 3-(3-{5-[3,5-dimethyl-1-(prop-2-en-1-yl)pyrazol-4-yl]-4-phenylimidazol-1-yl}propyl)pyridine
• Synonyms: 3-{3-[5-(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.993669
• LogD (pH = 7.4): 4.401274
• Log P: 4.408826
• Molar Refractivity: 133.3064 cm^3
• Polarizability: 48.850315 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 5.75
• LOG S: -5.71
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 8