2-[5-(1-benzyl-1H-pyrazol-4-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 399381
• Molecular Formular: C19H23N5O
• Molecular Mass: 337.41882
• Monoisotopic Mass: 337.19026038
• SMILES: n1c(c2cn(nc2)Cc2ccccc2)n(nc1C1CCCC1)CCO
• Canonical SMILES: OCCn1nc(nc1c1cnn(c1)Cc1ccccc1)C1CCCC1
• InChI: InChI=1S/C19H23N5O/c25-11-10-24-19(21-18(22-24)16-8-4-5-9-16)17-12-20-23(14-17)13-15-6-2-1-3-7-15/h1-3,6-7,12,14,16,25H,4-5,8-11,13H2
• InChIKey: XFSKSWIBUQVMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(1-benzyl-1H-pyrazol-4-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(1-benzylpyrazol-4-yl)-3-cyclopentyl-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-(1-benzyl-1H-pyrazol-4-yl)-3-cyclopentyl-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.38407
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.168759
• LogD (pH = 7.4): 3.1687968
• Log P: 3.1687973
• Molar Refractivity: 130.271 cm^3
• Polarizability: 37.313725 Å^3
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.68
• LOG S: -3.95
• Polar Surface Area: 68.76 Å^2
• Rotatable Bonds: 6