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

• ChemBase ID: 762930
• Molecular Formular: C16H21N5O2
• Molecular Mass: 315.37024
• Monoisotopic Mass: 315.16952494
• SMILES: n1(nnc(c1)c1oc(cc1)CO)C(Cn1cncc1)C(C)(C)C
• Canonical SMILES: OCc1ccc(o1)c1nnn(c1)C(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C16H21N5O2/c1-16(2,3)15(9-20-7-6-17-11-20)21-8-13(18-19-21)14-5-4-12(10-22)23-14/h4-8,11,15,22H,9-10H2,1-3H3
• InChIKey: SAYDFBQZXNWFHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.679208
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3240829
• LogD (pH = 7.4): 1.7884918
• Log P: 1.8552017
• Molar Refractivity: 96.9199 cm^3
• Polarizability: 33.848648 Å^3
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.96
• LOG S: -2.32
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 6