1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile

• ChemBase ID: 766125
• Molecular Formular: C24H26N4
• Molecular Mass: 370.49004
• Monoisotopic Mass: 370.21574685
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(C#N)CC1
• Canonical SMILES: N#CC1CCN(CC1)Cc1cn(nc1c1cccc(c1)C)c1ccc(cc1)C
• InChI: InChI=1S/C24H26N4/c1-18-6-8-23(9-7-18)28-17-22(16-27-12-10-20(15-25)11-13-27)24(26-28)21-5-3-4-19(2)14-21/h3-9,14,17,20H,10-13,16H2,1-2H3
• InChIKey: MSSQLPLRTTUHTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• IUPAC Traditional name: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)pyrazol-4-yl]methyl}piperidine-4-carbonitrile
• Synonyms: 1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinecarbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6833792
• LogD (pH = 7.4): 4.4516993
• Log P: 5.191439
• Molar Refractivity: 115.1702 cm^3
• Polarizability: 45.52691 Å^3
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 4.3
• LOG S: -4.83
• Polar Surface Area: 44.85 Å^2
• Rotatable Bonds: 4