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

• ChemBase ID: 324266
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(ncc(c1)CN(C(=O)CCc1nn2c(c1)CNCC2)C)c1c(C)cccc1
• Canonical SMILES: O=C(N(Cc1cnn(c1)c1ccccc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6O/c1-16-5-3-4-6-20(16)27-15-17(12-23-27)14-25(2)21(28)8-7-18-11-19-13-22-9-10-26(19)24-18/h3-6,11-12,15,22H,7-10,13-14H2,1-2H3
• InChIKey: CRFCODVHHJEWDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48407793
• LogD (pH = 7.4): 1.1897728
• Log P: 1.6282864
• Molar Refractivity: 121.2338 cm^3
• Polarizability: 42.22148 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.7
• LOG S: -2.56
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 6