1-(5-methyl-1,3-oxazole-4-carbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine

• ChemBase ID: 743988
• Molecular Formular: C18H23N7O2
• Molecular Mass: 369.42092
• Monoisotopic Mass: 369.19132301
• SMILES: n1(c(nnc1Cn1c(ncc1)C)C1CN(C(=O)c2ncoc2C)CCC1)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCCN(C1)C(=O)c1ncoc1C
• InChI: InChI=1S/C18H23N7O2/c1-12-16(20-11-27-12)18(26)25-7-4-5-14(9-25)17-22-21-15(23(17)3)10-24-8-6-19-13(24)2/h6,8,11,14H,4-5,7,9-10H2,1-3H3
• InChIKey: RCGXBXPOWFLKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5-methyl-1,3-oxazole-4-carbonyl)-3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}piperidine
• IUPAC Traditional name: 1-(5-methyl-1,3-oxazole-4-carbonyl)-3-{4-methyl-5-[(2-methylimidazol-1-yl)methyl]-1,2,4-triazol-3-yl}piperidine
• Synonyms: 3-{4-methyl-5-[(2-methyl-1H-imidazol-1-yl)methyl]-4H-1,2,4-triazol-3-yl}-1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.4872054
• LogD (pH = 7.4): -0.7044226
• Log P: -0.48211962
• Molar Refractivity: 100.7993 cm^3
• Polarizability: 36.70824 Å^3
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: -1.45
• LOG S: -1.97
• Polar Surface Area: 94.87 Å^2
• Rotatable Bonds: 4