1-methyl-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 859940
• Molecular Formular: C19H21N5O3
• Molecular Mass: 367.40174
• Monoisotopic Mass: 367.16443956
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2noc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1onc(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H21N5O3/c1-13-11-16(21-27-13)18(25)23-10-6-7-14(12-23)17-20-22(2)19(26)24(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3
• InChIKey: QIGNMUYYTFGFRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-methyl-5-[1-(5-methyl-1,2-oxazole-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 2-methyl-5-{1-[(5-methylisoxazol-3-yl)carbonyl]piperidin-3-yl}-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): 2.2190113
• LogD (pH = 7.4): 2.2190113
• Log P: 2.2190113
• Molar Refractivity: 99.4703 cm^3
• Polarizability: 36.905983 Å^3
• Polar Surface Area: 82.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -1.19
• LOG S: -2.17
• Polar Surface Area: 86.16 Å^2
• Rotatable Bonds: 3