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

• ChemBase ID: 486587
• Molecular Formular: C23H34N4
• Molecular Mass: 366.54286
• Monoisotopic Mass: 366.27834711
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCN(CCC1)C
• Canonical SMILES: CN1CCCN(CC1)Cc1cn(nc1c1ccc(cc1)C1CCCCC1)C
• InChI: InChI=1S/C23H34N4/c1-25-13-6-14-27(16-15-25)18-22-17-26(2)24-23(22)21-11-9-20(10-12-21)19-7-4-3-5-8-19/h9-12,17,19H,3-8,13-16,18H2,1-2H3
• InChIKey: GBXORSNPWLAONI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8729506
• LogD (pH = 7.4): 2.4130301
• Log P: 4.397647
• Molar Refractivity: 125.3754 cm^3
• Polarizability: 45.389458 Å^3
• Polar Surface Area: 24.3 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: 4.05
• LOG S: -4.32
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 4