4-ethyl-1-methyl-3-[(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 505380
• Molecular Formular: C18H25N7O2
• Molecular Mass: 371.4368
• Monoisotopic Mass: 371.20697308
• SMILES: c1(c2n(nc1)ccn2C)C(=O)N1CCC(Cc2n(c(=O)n(n2)C)CC)CC1
• Canonical SMILES: CCn1c(CC2CCN(CC2)C(=O)c2cnn3c2n(C)cc3)nn(c1=O)C
• InChI: InChI=1S/C18H25N7O2/c1-4-24-15(20-22(3)18(24)27)11-13-5-7-23(8-6-13)17(26)14-12-19-25-10-9-21(2)16(14)25/h9-10,12-13H,4-8,11H2,1-3H3
• InChIKey: VPGRVMPKLJMCHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-1-methyl-3-[(1-{1-methyl-1H-pyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)methyl]-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-2-methyl-5-[(1-{1-methylpyrazolo[1,5-a]imidazole-7-carbonyl}piperidin-4-yl)methyl]-1,2,4-triazol-3-one
• Synonyms: 4-ethyl-2-methyl-5-({1-[(1-methyl-1H-imidazo[1,2-b]pyrazol-7-yl)carbonyl]piperidin-4-yl}methyl)-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1126934
• LogD (pH = 7.4): 1.1126937
• Log P: 1.1126937
• Molar Refractivity: 111.544 cm^3
• Polarizability: 37.529434 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.28
• LOG S: -3.45
• Polar Surface Area: 82.36 Å^2
• Rotatable Bonds: 4