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

• ChemBase ID: 761329
• Molecular Formular: C19H22N6O2
• Molecular Mass: 366.41698
• Monoisotopic Mass: 366.18042397
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2[nH]nc(c2)C)CCC1)c1ccccc1
• Canonical SMILES: Cc1n[nH]c(c1)C(=O)N1CCCC(C1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C19H22N6O2/c1-13-11-16(21-20-13)18(26)24-10-6-7-14(12-24)17-22-23(2)19(27)25(17)15-8-4-3-5-9-15/h3-5,8-9,11,14H,6-7,10,12H2,1-2H3,(H,20,21)
• InChIKey: SKHYZDFUOLFMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-[1-(3-methyl-1H-pyrazole-5-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-2H-pyrazole-3-carbonyl)piperidin-3-yl]-4-phenyl-1,2,4-triazol-3-one
• Synonyms: 2-methyl-5-{1-[(3-methyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.847148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.624426
• LogD (pH = 7.4): 1.6230971
• Log P: 1.6246095
• Molar Refractivity: 101.407 cm^3
• Polarizability: 37.69809 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.15
• LOG S: -2.2
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 3