[5-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazol-2-yl)furan-2-yl]methanol

• ChemBase ID: 392105
• Molecular Formular: C16H19N5O2
• Molecular Mass: 313.35436
• Monoisotopic Mass: 313.15387487
• SMILES: c1(n2c(nn1)CCCCC2)Cn1c(c2oc(cc2)CO)ncc1
• Canonical SMILES: OCc1ccc(o1)c1nccn1Cc1nnc2n1CCCCC2
• InChI: InChI=1S/C16H19N5O2/c22-11-12-5-6-13(23-12)16-17-7-9-20(16)10-15-19-18-14-4-2-1-3-8-21(14)15/h5-7,9,22H,1-4,8,10-11H2
• InChIKey: ZXAVIFOXHIPYOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}-1H-imidazol-2-yl)furan-2-yl]methanol
• IUPAC Traditional name: [5-(1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl}imidazol-2-yl)furan-2-yl]methanol
• Synonyms: {5-[1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)-1H-imidazol-2-yl]-2-furyl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.705177
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4182581
• LogD (pH = 7.4): 0.4966059
• Log P: 0.49771908
• Molar Refractivity: 96.6407 cm^3
• Polarizability: 32.37928 Å^3
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.32
• LOG S: -2.52
• Polar Surface Area: 81.9 Å^2
• Rotatable Bonds: 4