{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine

• ChemBase ID: 559861
• Molecular Formular: C21H28N6
• Molecular Mass: 364.48722
• Monoisotopic Mass: 364.23754493
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CNC(c1ncn[nH]1)C
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CNC(c1ncn[nH]1)C
• InChI: InChI=1S/C21H28N6/c1-15(21-23-14-24-25-21)22-12-19-13-27(2)26-20(19)18-10-8-17(9-11-18)16-6-4-3-5-7-16/h8-11,13-16,22H,3-7,12H2,1-2H3,(H,23,24,25)
• InChIKey: ZXFSWNIJWLABAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}[1-(1H-1,2,4-triazol-5-yl)ethyl]amine
• IUPAC Traditional name: {[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}[1-(2H-1,2,4-triazol-3-yl)ethyl]amine
• Synonyms: N-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-1-(1H-1,2,4-triazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.257859
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5778265
• LogD (pH = 7.4): 3.8862913
• Log P: 3.8560226
• Molar Refractivity: 120.4602 cm^3
• Polarizability: 42.677105 Å^3
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.09
• LOG S: -4.8
• Polar Surface Area: 71.42 Å^2
• Rotatable Bonds: 6