6-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol

• ChemBase ID: 515152
• Molecular Formular: C14H20N6O2
• Molecular Mass: 304.3476
• Monoisotopic Mass: 304.16477391
• SMILES: n1c(n[nH]c1CNCC1(O)CNCCOC1)c1ccncc1
• Canonical SMILES: OC1(CNCc2[nH]nc(n2)c2ccncc2)CNCCOC1
• InChI: InChI=1S/C14H20N6O2/c21-14(8-16-5-6-22-10-14)9-17-7-12-18-13(20-19-12)11-1-3-15-4-2-11/h1-4,16-17,21H,5-10H2,(H,18,19,20)
• InChIKey: XBDQZUFTRLAZLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[({[3-(pyridin-4-yl)-1H-1,2,4-triazol-5-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• IUPAC Traditional name: 6-[({[5-(pyridin-4-yl)-2H-1,2,4-triazol-3-yl]methyl}amino)methyl]-1,4-oxazepan-6-ol
• Synonyms: 6-({[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]amino}methyl)-1,4-oxazepan-6-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.7762275
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -4.808366
• LogD (pH = 7.4): -2.8990712
• Log P: -2.4652317
• Molar Refractivity: 92.3997 cm^3
• Polarizability: 32.17043 Å^3
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 4
• Log P: -1.06
• LOG S: 0.52
• Polar Surface Area: 107.98 Å^2
• Rotatable Bonds: 5