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

• ChemBase ID: 489299
• Molecular Formular: C22H22ClN5
• Molecular Mass: 391.89658
• Monoisotopic Mass: 391.15637341
• SMILES: c1(c2n(cnc2c2ccccc2)C(Cc2ncccc2)C)c(n(nc1C)C)Cl
• Canonical SMILES: Cn1nc(c(c1Cl)c1c(ncn1C(Cc1ccccn1)C)c1ccccc1)C
• InChI: InChI=1S/C22H22ClN5/c1-15(13-18-11-7-8-12-24-18)28-14-25-20(17-9-5-4-6-10-17)21(28)19-16(2)26-27(3)22(19)23/h4-12,14-15H,13H2,1-3H3
• InChIKey: CDUXEBGLNNJXII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[5-(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)-4-phenyl-1H-imidazol-1-yl]propyl}pyridine
• IUPAC Traditional name: 2-{2-[5-(5-chloro-1,3-dimethylpyrazol-4-yl)-4-phenylimidazol-1-yl]propyl}pyridine
• Synonyms: 2-{2-[5-(5-chloro-1,3-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): 3.4924903
• LogD (pH = 7.4): 3.7939775
• Log P: 3.7989
• Molar Refractivity: 123.0399 cm^3
• Polarizability: 45.385666 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: 3.29
• LOG S: -3.56
• Polar Surface Area: 48.53 Å^2
• Rotatable Bonds: 5