4-ethyl-3-(1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 587811
• Molecular Formular: C17H21N7O3
• Molecular Mass: 371.39374
• Monoisotopic Mass: 371.17058757
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CCC(c2n(c(=O)[nH]n2)CC)CC1
• Canonical SMILES: CCn1c(=O)[nH]nc1C1CCN(CC1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C17H21N7O3/c1-3-23-15(19-20-17(23)27)11-4-6-22(7-5-11)16(26)12-9-18-13-8-14(25)21-24(13)10(12)2/h8-9,11H,3-7H2,1-2H3,(H,20,27)(H,21,25)
• InChIKey: MUXBQDGKLLWSRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-ethyl-3-(1-{7-methyl-2-oxo-1H,2H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 4-ethyl-5-(1-{7-methyl-2-oxo-1H-pyrazolo[1,5-a]pyrimidine-6-carbonyl}piperidin-4-yl)-2H-1,2,4-triazol-3-one
• Synonyms: 6-{[4-(4-ethyl-5-oxo-4,5-dihydro-1H-1,2,4-triazol-3-yl)piperidin-1-yl]carbonyl}-7-methylpyrazolo[1,5-a]pyrimidin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.552256
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.84371084
• LogD (pH = 7.4): -0.86915714
• Log P: -0.8430345
• Molar Refractivity: 108.0349 cm^3
• Polarizability: 36.1201 Å^3
• Polar Surface Area: 109.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.51
• LOG S: -2.34
• Polar Surface Area: 121.15 Å^2
• Rotatable Bonds: 3