{1-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

• ChemBase ID: 598456
• Molecular Formular: C21H27N5O
• Molecular Mass: 365.47198
• Monoisotopic Mass: 365.22156051
• SMILES: c1(nn(c(n1)CCCn1cncc1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)CCCn1cncc1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c27-20(17-8-3-1-4-9-17)21-23-19(12-7-14-25-15-13-22-16-25)26(24-21)18-10-5-2-6-11-18/h1,3-4,8-9,13,15-16,18,20,27H,2,5-7,10-12,14H2
• InChIKey: XLSILOHNZCUNAE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol
• IUPAC Traditional name: {1-cyclohexyl-5-[3-(imidazol-1-yl)propyl]-1,2,4-triazol-3-yl}(phenyl)methanol
• Synonyms: {1-cyclohexyl-5-[3-(1H-imidazol-1-yl)propyl]-1H-1,2,4-triazol-3-yl}(phenyl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.398426
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.7361932
• LogD (pH = 7.4): 3.3107672
• Log P: 3.3868656
• Molar Refractivity: 117.0797 cm^3
• Polarizability: 40.3129 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -4.39
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 7