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

• ChemBase ID: 322148
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: c1(nnn(c1)CCCn1nc(nc1C)C)c1oc(cc1)CO
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)CCCn1nc(nc1C)C
• InChI: InChI=1S/C14H18N6O2/c1-10-15-11(2)20(17-10)7-3-6-19-8-13(16-18-19)14-5-4-12(9-21)22-14/h4-5,8,21H,3,6-7,9H2,1-2H3
• InChIKey: ZAAGQFGOPHLPMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679291
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3138247
• LogD (pH = 7.4): 0.31475747
• Log P: 0.3147696
• Molar Refractivity: 103.2639 cm^3
• Polarizability: 30.988403 Å^3
• Polar Surface Area: 94.79 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: -0.55
• LOG S: -2.25
• Polar Surface Area: 94.79 Å^2
• Rotatable Bonds: 6