3-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]azetidin-3-yl}oxy)pyridine

• ChemBase ID: 519670
• Molecular Formular: C17H17N5O
• Molecular Mass: 307.34978
• Monoisotopic Mass: 307.14331019
• SMILES: n1n(cc(n1)CN1CC(C1)Oc1cnccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)n1nnc(c1)CN1CC(C1)Oc1cccnc1
• InChI: InChI=1S/C17H17N5O/c1-2-5-15(6-3-1)22-11-14(19-20-22)10-21-12-17(13-21)23-16-7-4-8-18-9-16/h1-9,11,17H,10,12-13H2
• InChIKey: GVHHKDBVYHNNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]azetidin-3-yl}oxy)pyridine
• IUPAC Traditional name: 3-({1-[(1-phenyl-1,2,3-triazol-4-yl)methyl]azetidin-3-yl}oxy)pyridine
• Synonyms: 3-({1-[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]-3-azetidinyl}oxy)pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.863034
• LogD (pH = 7.4): 2.0135431
• Log P: 2.0156765
• Molar Refractivity: 86.8937 cm^3
• Polarizability: 34.062244 Å^3
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.63
• LOG S: -1.83
• Polar Surface Area: 56.07 Å^2
• Rotatable Bonds: 5