3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 532513
• Molecular Formular: C20H25N5O2
• Molecular Mass: 367.4448
• Monoisotopic Mass: 367.20082507
• SMILES: n1(c(nn(c1=O)C)C1CN(Cc2c(onc2C)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1CN1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C)C
• InChI: InChI=1S/C20H25N5O2/c1-14-18(15(2)27-22-14)13-24-11-7-8-16(12-24)19-21-23(3)20(26)25(19)17-9-5-4-6-10-17/h4-6,9-10,16H,7-8,11-13H2,1-3H3
• InChIKey: UNDOGNKLUXTQRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-1-methyl-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[(dimethyl-1,2-oxazol-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 5-{1-[(3,5-dimethylisoxazol-4-yl)methyl]piperidin-3-yl}-2-methyl-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.61750615
• LogD (pH = 7.4): 2.2544506
• Log P: 2.6079354
• Molar Refractivity: 104.1047 cm^3
• Polarizability: 39.13551 Å^3
• Polar Surface Area: 65.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.64
• LOG S: -2.43
• Polar Surface Area: 69.09 Å^2
• Rotatable Bonds: 4