3-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 401141
• Molecular Formular: C16H16N6O2
• Molecular Mass: 324.33724
• Monoisotopic Mass: 324.13347378
• SMILES: c1([nH]c(=O)[nH]n1)C1N(C(=O)c2cc(n3nccc3)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC1c1n[nH]c(=O)[nH]1)c1cccc(c1)n1cccn1
• InChI: InChI=1S/C16H16N6O2/c23-15(11-4-1-5-12(10-11)22-9-3-7-17-22)21-8-2-6-13(21)14-18-16(24)20-19-14/h1,3-5,7,9-10,13H,2,6,8H2,(H2,18,19,20,24)
• InChIKey: GVEXJTCOJPPQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-{1-[3-(pyrazol-1-yl)benzoyl]pyrrolidin-2-yl}-2,4-dihydro-1,2,4-triazol-3-one
• Synonyms: 5-{1-[3-(1H-pyrazol-1-yl)benzoyl]-2-pyrrolidinyl}-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.376114
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.1156904
• LogD (pH = 7.4): 1.0760974
• Log P: 1.1162812
• Molar Refractivity: 87.1843 cm^3
• Polarizability: 32.934998 Å^3
• Polar Surface Area: 91.62 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: -1.42
• LOG S: -1.66
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 3