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

• ChemBase ID: 587208
• Molecular Formular: C17H15N3O4
• Molecular Mass: 325.3187
• Monoisotopic Mass: 325.10625598
• SMILES: c1(nc(nn1c1cc2c(OCO2)cc1)C1CC1)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nc(nn1c1ccc2c(c1)OCO2)C1CC1
• InChI: InChI=1S/C17H15N3O4/c21-8-12-4-6-14(24-12)17-18-16(10-1-2-10)19-20(17)11-3-5-13-15(7-11)23-9-22-13/h3-7,10,21H,1-2,8-9H2
• InChIKey: CTFRQFMXJVAXIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.682005
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.460761
• LogD (pH = 7.4): 2.4607625
• Log P: 2.4607627
• Molar Refractivity: 95.5702 cm^3
• Polarizability: 33.327946 Å^3
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.47
• LOG S: -3.68
• Polar Surface Area: 82.54 Å^2
• Rotatable Bonds: 4