4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

• ChemBase ID: 572185
• Molecular Formular: C23H32N4O
• Molecular Mass: 380.52638
• Monoisotopic Mass: 380.25761166
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(C=O)CCC1
• Canonical SMILES: O=CN1CCCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H32N4O/c1-25-16-22(17-26-12-5-13-27(18-28)15-14-26)23(24-25)21-10-8-20(9-11-21)19-6-3-2-4-7-19/h8-11,16,18-19H,2-7,12-15,17H2,1H3
• InChIKey: KNWLFLHFGRJMMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• IUPAC Traditional name: 4-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde
• Synonyms: 4-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1,4-diazepane-1-carbaldehyde

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1287441
• LogD (pH = 7.4): 2.8904874
• Log P: 3.5758426
• Molar Refractivity: 125.1561 cm^3
• Polarizability: 45.010403 Å^3
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.64
• LOG S: -2.71
• Polar Surface Area: 41.37 Å^2
• Rotatable Bonds: 4