3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 590545
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CC(c2n(c(=O)[nH]n2)c2ccccc2)CCC1
• Canonical SMILES: O=C(c1n[nH]c2c1CCC2)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C20H22N6O2/c27-19(17-15-9-4-10-16(15)21-22-17)25-11-5-6-13(12-25)18-23-24-20(28)26(18)14-7-2-1-3-8-14/h1-3,7-8,13H,4-6,9-12H2,(H,21,22)(H,24,28)
• InChIKey: AXQWUWRYGQKECT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 4-phenyl-5-[1-(1,4,5,6-tetrahydrocyclopenta[c]pyrazol-3-ylcarbonyl)piperidin-3-yl]-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.253819
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.507117
• LogD (pH = 7.4): 2.5016098
• Log P: 2.5071917
• Molar Refractivity: 104.582 cm^3
• Polarizability: 38.741413 Å^3
• Polar Surface Area: 93.69 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: -0.25
• LOG S: -3.06
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 3