{1-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

• ChemBase ID: 666479
• Molecular Formular: C15H18N4O2
• Molecular Mass: 286.32902
• Monoisotopic Mass: 286.14297584
• SMILES: c1(nc(nn1c1cnccc1)C1COCC1)C1(CC1)CO
• Canonical SMILES: OCC1(CC1)c1nc(nn1c1cccnc1)C1COCC1
• InChI: InChI=1S/C15H18N4O2/c20-10-15(4-5-15)14-17-13(11-3-7-21-9-11)18-19(14)12-2-1-6-16-8-12/h1-2,6,8,11,20H,3-5,7,9-10H2
• InChIKey: QZZGTYHDQLOHOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[3-(oxolan-3-yl)-1-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol
• IUPAC Traditional name: {1-[5-(oxolan-3-yl)-2-(pyridin-3-yl)-1,2,4-triazol-3-yl]cyclopropyl}methanol
• Synonyms: {1-[1-pyridin-3-yl-3-(tetrahydrofuran-3-yl)-1H-1,2,4-triazol-5-yl]cyclopropyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.790678
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.8014343
• LogD (pH = 7.4): 0.8842021
• Log P: 0.88539344
• Molar Refractivity: 78.1726 cm^3
• Polarizability: 30.066637 Å^3
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.51
• LOG S: -2.16
• Polar Surface Area: 73.06 Å^2
• Rotatable Bonds: 4