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

• ChemBase ID: 332892
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c1(nn(c(n1)CCn1nnnc1)C1CCCCC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nn(c(n1)CCn1cnnn1)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C18H23N7O/c26-17(14-7-3-1-4-8-14)18-20-16(11-12-24-13-19-22-23-24)25(21-18)15-9-5-2-6-10-15/h1,3-4,7-8,13,15,17,26H,2,5-6,9-12H2
• InChIKey: NERQDHBZLSVPLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.396124
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.3764207
• LogD (pH = 7.4): 2.3764548
• Log P: 2.3764598
• Molar Refractivity: 121.9498 cm^3
• Polarizability: 36.750134 Å^3
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.36
• LOG S: -3.79
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6