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

• ChemBase ID: 632768
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: n1(c(nn(c1=O)C)C1CN(C(=O)c2n[nH]c3c2CCC3)CCC1)CC
• Canonical SMILES: CCn1c(nn(c1=O)C)C1CCCN(C1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C17H24N6O2/c1-3-23-15(20-21(2)17(23)25)11-6-5-9-22(10-11)16(24)14-12-7-4-8-13(12)18-19-14/h11H,3-10H2,1-2H3,(H,18,19)
• InChIKey: PJRABBJHTSLJNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carbonyl}piperidin-3-yl)-4-ethyl-1-methyl-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-ethyl-2-methyl-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-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: 13.945045
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4297132
• LogD (pH = 7.4): 1.4297171
• Log P: 1.4297173
• Molar Refractivity: 94.4497 cm^3
• Polarizability: 34.7216 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: -1.71
• LOG S: -1.56
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 3