1-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 668600
• Molecular Formular: C19H20N4O3
• Molecular Mass: 352.3871
• Monoisotopic Mass: 352.15354052
• SMILES: c1(nc(n(n1)CC(O)CC)c1oc(cc1)CO)c1c[nH]c2c1cccc2
• Canonical SMILES: CCC(Cn1nc(nc1c1ccc(o1)CO)c1c[nH]c2c1cccc2)O
• InChI: InChI=1S/C19H20N4O3/c1-2-12(25)10-23-19(17-8-7-13(11-24)26-17)21-18(22-23)15-9-20-16-6-4-3-5-14(15)16/h3-9,12,20,24-25H,2,10-11H2,1H3
• InChIKey: GNAPKHNILJUJEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol
• IUPAC Traditional name: 1-{5-[5-(hydroxymethyl)furan-2-yl]-3-(1H-indol-3-yl)-1,2,4-triazol-1-yl}butan-2-ol
• Synonyms: 1-[5-[5-(hydroxymethyl)-2-furyl]-3-(1H-indol-3-yl)-1H-1,2,4-triazol-1-yl]butan-2-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.083115
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.5811872
• LogD (pH = 7.4): 2.5811868
• Log P: 2.5811877
• Molar Refractivity: 130.0541 cm^3
• Polarizability: 39.253155 Å^3
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.81
• LOG S: -3.31
• Polar Surface Area: 100.1 Å^2
• Rotatable Bonds: 6