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

• ChemBase ID: 861389
• Molecular Formular: C18H21N7O2
• Molecular Mass: 367.40504
• Monoisotopic Mass: 367.17567295
• SMILES: n1(c(nn(c1=O)C)C1CCN(C(=O)c2cc([nH]n2)N)CC1)c1ccccc1
• Canonical SMILES: O=C(c1n[nH]c(c1)N)N1CCC(CC1)c1nn(c(=O)n1c1ccccc1)C
• InChI: InChI=1S/C18H21N7O2/c1-23-18(27)25(13-5-3-2-4-6-13)16(22-23)12-7-9-24(10-8-12)17(26)14-11-15(19)21-20-14/h2-6,11-12H,7-10H2,1H3,(H3,19,20,21)
• InChIKey: ODGUCSOCIHKTSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.66772
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.063478
• LogD (pH = 7.4): 1.0633167
• Log P: 1.0635462
• Molar Refractivity: 100.6737 cm^3
• Polarizability: 37.09561 Å^3
• Polar Surface Area: 110.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.96
• LOG S: -1.51
• Polar Surface Area: 114.83 Å^2
• Rotatable Bonds: 3