1-{5-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3-(furan-2-yl)-1H-1,2,4-triazol-1-yl}butan-2-ol

• ChemBase ID: 655262
• Molecular Formular: C15H19N5O2S
• Molecular Mass: 333.40866
• Monoisotopic Mass: 333.12594587
• SMILES: c1(nc(n(n1)CC(O)CC)CCc1nc(sc1)N)c1occc1
• Canonical SMILES: CCC(Cn1nc(nc1CCc1csc(n1)N)c1ccco1)O
• InChI: InChI=1S/C15H19N5O2S/c1-2-11(21)8-20-13(6-5-10-9-23-15(16)17-10)18-14(19-20)12-4-3-7-22-12/h3-4,7,9,11,21H,2,5-6,8H2,1H3,(H2,16,17)
• InChIKey: JKNJRDWKFIXMNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.723458
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.0632074
• LogD (pH = 7.4): 2.1499116
• Log P: 2.1511426
• Molar Refractivity: 109.8945 cm^3
• Polarizability: 33.39602 Å^3
• Polar Surface Area: 102.99 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: 1.23
• LOG S: -2.68
• Polar Surface Area: 102.99 Å^2
• Rotatable Bonds: 7