N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 702026
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n12nc(cc1CNCC2)CCC(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: O=C(N(Cc1[nH]nc(c1)c1ccccc1)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C20H24N6O/c1-25(14-17-12-19(23-22-17)15-5-3-2-4-6-15)20(27)8-7-16-11-18-13-21-9-10-26(18)24-16/h2-6,11-12,21H,7-10,13-14H2,1H3,(H,22,23)
• InChIKey: YYHVLRDOEKNXAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-methyl-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.114798
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8261553
• LogD (pH = 7.4): 0.8477925
• Log P: 1.2863072
• Molar Refractivity: 116.16 cm^3
• Polarizability: 41.141033 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.35
• LOG S: -3.47
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 6