6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidine-1-carbonyl]-7-methyl-1H,2H-pyrazolo[1,5-a]pyrimidin-2-one

• ChemBase ID: 858879
• Molecular Formular: C18H22N6O2
• Molecular Mass: 354.40628
• Monoisotopic Mass: 354.18042397
• SMILES: c1(c(n2c(cc(=O)[nH]2)nc1)C)C(=O)N1CCC(c2c(cn[nH]2)CC)CC1
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)C(=O)c1cnc2n(c1C)[nH]c(=O)c2
• InChI: InChI=1S/C18H22N6O2/c1-3-12-9-20-21-17(12)13-4-6-23(7-5-13)18(26)14-10-19-15-8-16(25)22-24(15)11(14)2/h8-10,13H,3-7H2,1-2H3,(H,20,21)(H,22,25)
• InChIKey: MASVGIKELDTCRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.536481
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21452913
• LogD (pH = 7.4): 0.18827769
• Log P: 0.2152942
• Molar Refractivity: 109.5555 cm^3
• Polarizability: 36.33311 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: 0.88
• LOG S: -2.54
• Polar Surface Area: 99.15 Å^2
• Rotatable Bonds: 3