N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide

• ChemBase ID: 417536
• Molecular Formular: C17H22N6O2
• Molecular Mass: 342.39558
• Monoisotopic Mass: 342.18042397
• SMILES: N1(C(=O)Nc2cc(c3nnc([nH]3)C)ccc2)CC(N2CCOCC2)C1
• Canonical SMILES: O=C(N1CC(C1)N1CCOCC1)Nc1cccc(c1)c1nnc([nH]1)C
• InChI: InChI=1S/C17H22N6O2/c1-12-18-16(21-20-12)13-3-2-4-14(9-13)19-17(24)23-10-15(11-23)22-5-7-25-8-6-22/h2-4,9,15H,5-8,10-11H2,1H3,(H,19,24)(H,18,20,21)
• InChIKey: JIRZTYZMCJOIIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide
• IUPAC Traditional name: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-(morpholin-4-yl)azetidine-1-carboxamide
• Synonyms: N-[3-(5-methyl-4H-1,2,4-triazol-3-yl)phenyl]-3-morpholin-4-ylazetidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.522141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.23377348
• LogD (pH = 7.4): 0.07555995
• Log P: 0.082062274
• Molar Refractivity: 106.8992 cm^3
• Polarizability: 36.13286 Å^3
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.18
• LOG S: -2.0
• Polar Surface Area: 86.38 Å^2
• Rotatable Bonds: 3