(4-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

• ChemBase ID: 733980
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: c1(c2nnn(c2)Cc2ccc(cc2)CO)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OCc1ccc(cc1)Cn1nnc(c1)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C19H23N5O/c25-13-15-8-6-14(7-9-15)11-24-12-18(21-23-24)17-10-20-22-19(17)16-4-2-1-3-5-16/h6-10,12,16,25H,1-5,11,13H2,(H,20,22)
• InChIKey: AYZRVNJYFTXZPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• IUPAC Traditional name: (4-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1,2,3-triazol-1-yl]methyl}phenyl)methanol
• Synonyms: (4-{[4-(3-cyclohexyl-1H-pyrazol-4-yl)-1H-1,2,3-triazol-1-yl]methyl}phenyl)methanol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 12.689874
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.5592625
• LogD (pH = 7.4): 3.5594804
• Log P: 3.5594854
• Molar Refractivity: 108.9922 cm^3
• Polarizability: 38.0829 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 79.62 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2
• Log P: 2.78
• LOG S: -4.04