{4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]phenyl}methanamine

• ChemBase ID: 695711
• Molecular Formular: C17H24N4O
• Molecular Mass: 300.39866
• Monoisotopic Mass: 300.19501141
• SMILES: n1c(n(nc1C1CCOCC1)CCC)c1ccc(cc1)CN
• Canonical SMILES: CCCn1nc(nc1c1ccc(cc1)CN)C1CCOCC1
• InChI: InChI=1S/C17H24N4O/c1-2-9-21-17(15-5-3-13(12-18)4-6-15)19-16(20-21)14-7-10-22-11-8-14/h3-6,14H,2,7-12,18H2,1H3
• InChIKey: RMEROOBNTBKVSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[3-(oxan-4-yl)-1-propyl-1H-1,2,4-triazol-5-yl]phenyl}methanamine
• IUPAC Traditional name: {4-[5-(oxan-4-yl)-2-propyl-1,2,4-triazol-3-yl]phenyl}methanamine
• Synonyms: 1-{4-[1-propyl-3-(tetrahydro-2H-pyran-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.617237
• LogD (pH = 7.4): 0.529749
• Log P: 2.5158682
• Molar Refractivity: 110.3582 cm^3
• Polarizability: 34.424343 Å^3
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.93
• LOG S: -2.03
• Polar Surface Area: 65.96 Å^2
• Rotatable Bonds: 5