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

• ChemBase ID: 507591
• Molecular Formular: C18H26N6O2
• Molecular Mass: 358.43804
• Monoisotopic Mass: 358.2117241
• SMILES: c1(n[nH]c2c1CCC2)C(=O)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2n[nH]c3c2CCC3)nn(c1=O)C
• InChI: InChI=1S/C18H26N6O2/c1-3-24-15(21-22(2)18(24)26)11-12-7-9-23(10-8-12)17(25)16-13-5-4-6-14(13)19-20-16/h12H,3-11H2,1-2H3,(H,19,20)
• InChIKey: XRMYJQSLBZVUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.948043
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4624074
• LogD (pH = 7.4): 1.4624112
• Log P: 1.4624113
• Molar Refractivity: 99.1788 cm^3
• Polarizability: 36.55235 Å^3
• Polar Surface Area: 84.9 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.48
• LOG S: -1.86
• Polar Surface Area: 88.81 Å^2
• Rotatable Bonds: 4