N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine

• ChemBase ID: 780731
• Molecular Formular: C18H25N3
• Molecular Mass: 283.4112
• Monoisotopic Mass: 283.20484782
• SMILES: c1(c(n(nc1)c1ccccc1)C)C(NC1CCCCC1)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1)NC1CCCCC1
• InChI: InChI=1S/C18H25N3/c1-14(20-16-9-5-3-6-10-16)18-13-19-21(15(18)2)17-11-7-4-8-12-17/h4,7-8,11-14,16,20H,3,5-6,9-10H2,1-2H3
• InChIKey: YTIWLEBSENDEHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine
• IUPAC Traditional name: N-[1-(5-methyl-1-phenylpyrazol-4-yl)ethyl]cyclohexanamine
• Synonyms: N-[1-(5-methyl-1-phenyl-1H-pyrazol-4-yl)ethyl]cyclohexanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.84287393
• LogD (pH = 7.4): 1.8347838
• Log P: 4.03282
• Molar Refractivity: 88.2504 cm^3
• Polarizability: 34.75647 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.12
• LOG S: -4.22
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 4