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

• ChemBase ID: 538086
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1n[nH]c2c1CCC2
• InChI: InChI=1S/C16H22N6O2/c1-2-22-14(19-20-16(22)24)10-6-8-21(9-7-10)15(23)13-11-4-3-5-12(11)17-18-13/h10H,2-9H2,1H3,(H,17,18)(H,20,24)
• InChIKey: WEGLTYCCWWSMCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.50952
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0501258
• LogD (pH = 7.4): 1.0498217
• Log P: 1.0501337
• Molar Refractivity: 89.707 cm^3
• Polarizability: 32.892334 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: 0.44
• LOG S: -1.98
• Polar Surface Area: 99.67 Å^2
• Rotatable Bonds: 3