1-(6-hydroxy-1,4-diazepan-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one

• ChemBase ID: 623723
• Molecular Formular: C14H18N6O2
• Molecular Mass: 302.33172
• Monoisotopic Mass: 302.14912385
• SMILES: n1c(n[nH]c1CC(=O)N1CC(O)CNCC1)c1ccncc1
• Canonical SMILES: OC1CNCCN(C1)C(=O)Cc1[nH]nc(n1)c1ccncc1
• InChI: InChI=1S/C14H18N6O2/c21-11-8-16-5-6-20(9-11)13(22)7-12-17-14(19-18-12)10-1-3-15-4-2-10/h1-4,11,16,21H,5-9H2,(H,17,18,19)
• InChIKey: DHRBQEVPLSUENT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(6-hydroxy-1,4-diazepan-1-yl)-2-[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]ethan-1-one
• IUPAC Traditional name: 1-(6-hydroxy-1,4-diazepan-1-yl)-2-[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]ethanone
• Synonyms: 1-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)acetyl]-1,4-diazepan-6-ol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 3
• Log P: -1.11
• LOG S: -1.77
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 3
• H Acceptors: 6

JChem

• LogD (pH = 5.5): -3.1937177
• LogD (pH = 7.4): -1.5177418
• Log P: -1.2864673
• Molar Refractivity: 91.292 cm^3
• Polarizability: 31.175077 Å^3
• Polar Surface Area: 107.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 8.357586
• H Acceptors: 6
• H Donor: 3