4-[1-(2-hydroxyethyl)-5-[3-(pyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-3-yl]phenol

• ChemBase ID: 573640
• Molecular Formular: C17H24N4O2
• Molecular Mass: 316.39806
• Monoisotopic Mass: 316.18992603
• SMILES: n1c(nn(c1CCCN1CCCC1)CCO)c1ccc(cc1)O
• Canonical SMILES: OCCn1nc(nc1CCCN1CCCC1)c1ccc(cc1)O
• InChI: InChI=1S/C17H24N4O2/c22-13-12-21-16(4-3-11-20-9-1-2-10-20)18-17(19-21)14-5-7-15(23)8-6-14/h5-8,22-23H,1-4,9-13H2
• InChIKey: ORYVSJKQARIQLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[1-(2-hydroxyethyl)-5-[3-(pyrrolidin-1-yl)propyl]-1H-1,2,4-triazol-3-yl]phenol
• IUPAC Traditional name: 4-[1-(2-hydroxyethyl)-5-[3-(pyrrolidin-1-yl)propyl]-1,2,4-triazol-3-yl]phenol
• Synonyms: 4-[1-(2-hydroxyethyl)-5-(3-pyrrolidin-1-ylpropyl)-1H-1,2,4-triazol-3-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.928319
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.4393786
• LogD (pH = 7.4): 0.035237636
• Log P: 1.242746
• Molar Refractivity: 112.6849 cm^3
• Polarizability: 34.95816 Å^3
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.91
• LOG S: -1.55
• Polar Surface Area: 74.41 Å^2
• Rotatable Bonds: 7