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

• ChemBase ID: 829126
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: c1(c2n(cnc2c2ccccc2)Cc2cnccc2)c(n(nc1C)C(C)C)C
• Canonical SMILES: CC(n1nc(c(c1C)c1n(cnc1c1ccccc1)Cc1cccnc1)C)C
• InChI: InChI=1S/C23H25N5/c1-16(2)28-18(4)21(17(3)26-28)23-22(20-10-6-5-7-11-20)25-15-27(23)14-19-9-8-12-24-13-19/h5-13,15-16H,14H2,1-4H3
• InChIKey: NYYBYUUOGMUODD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({5-[3,5-dimethyl-1-(propan-2-yl)-1H-pyrazol-4-yl]-4-phenyl-1H-imidazol-1-yl}methyl)pyridine
• IUPAC Traditional name: 3-{[5-(1-isopropyl-3,5-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]methyl}pyridine
• Synonyms: 3-{[5-(1-isopropyl-3,5-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]methyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4248564
• LogD (pH = 7.4): 3.7131348
• Log P: 3.7177293
• Molar Refractivity: 123.9551 cm^3
• Polarizability: 45.38327 Å^3
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.11
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5