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

• ChemBase ID: 672596
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: n1(nc(cc1C)C)Cc1ccc(NC(=O)CCc2nn3c(c2)CNCC3)cc1
• Canonical SMILES: O=C(Nc1ccc(cc1)Cn1nc(cc1C)C)CCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C21H26N6O/c1-15-11-16(2)27(24-15)14-17-3-5-18(6-4-17)23-21(28)8-7-19-12-20-13-22-9-10-26(20)25-19/h3-6,11-12,22H,7-10,13-14H2,1-2H3,(H,23,28)
• InChIKey: HOZUJHSDZOHGLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.271134
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5333706
• LogD (pH = 7.4): 1.1431824
• Log P: 1.5817304
• Molar Refractivity: 133.1372 cm^3
• Polarizability: 41.373714 Å^3
• Polar Surface Area: 76.77 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: 0.85
• LOG S: -2.69
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 6