2-[5-(azepan-4-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol

• ChemBase ID: 673662
• Molecular Formular: C18H26N4O2
• Molecular Mass: 330.42464
• Monoisotopic Mass: 330.20557609
• SMILES: n1c(n(nc1Cc1c(OC)cccc1)CCO)C1CCNCCC1
• Canonical SMILES: OCCn1nc(nc1C1CCNCCC1)Cc1ccccc1OC
• InChI: InChI=1S/C18H26N4O2/c1-24-16-7-3-2-5-15(16)13-17-20-18(22(21-17)11-12-23)14-6-4-9-19-10-8-14/h2-3,5,7,14,19,23H,4,6,8-13H2,1H3
• InChIKey: SDRSUXDDQOUSMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[5-(azepan-4-yl)-3-[(2-methoxyphenyl)methyl]-1H-1,2,4-triazol-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[5-(azepan-4-yl)-3-[(2-methoxyphenyl)methyl]-1,2,4-triazol-1-yl]ethanol
• Synonyms: 2-[5-azepan-4-yl-3-(2-methoxybenzyl)-1H-1,2,4-triazol-1-yl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.387426
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6051672
• LogD (pH = 7.4): -1.0140781
• Log P: 1.7477163
• Molar Refractivity: 105.7106 cm^3
• Polarizability: 36.116787 Å^3
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.35
• LOG S: -1.75
• Polar Surface Area: 72.2 Å^2
• Rotatable Bonds: 6