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

• ChemBase ID: 390561
• Molecular Formular: C21H23N5O2
• Molecular Mass: 377.43962
• Monoisotopic Mass: 377.185175
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2c(ccnc2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1ccncc1C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C21H23N5O2/c1-15-10-11-22-13-18(15)20(27)25-12-6-7-16(14-25)19-23-24(2)21(28)26(19)17-8-4-3-5-9-17/h3-5,8-11,13,16H,6-7,12,14H2,1-2H3
• InChIKey: YWFWIXDOIMWXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 2-methyl-5-[1-(4-methylpyridine-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 2-methyl-5-{1-[(4-methylpyridin-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): 2.5183134
• LogD (pH = 7.4): 2.5641778
• Log P: 2.5648031
• Molar Refractivity: 106.1349 cm^3
• Polarizability: 39.96196 Å^3
• Polar Surface Area: 69.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.22
• LOG S: -3.07
• Polar Surface Area: 73.02 Å^2
• Rotatable Bonds: 3