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

• ChemBase ID: 462613
• Molecular Formular: C18H28N6O
• Molecular Mass: 344.45452
• Monoisotopic Mass: 344.23245955
• SMILES: n1n(c(c(c1C)CCNC(=O)CCc1nn2c(c1)CNCC2)C)CC
• Canonical SMILES: CCn1nc(c(c1C)CCNC(=O)CCc1cc2n(n1)CCNC2)C
• InChI: InChI=1S/C18H28N6O/c1-4-23-14(3)17(13(2)21-23)7-8-20-18(25)6-5-15-11-16-12-19-9-10-24(16)22-15/h11,19H,4-10,12H2,1-3H3,(H,20,25)
• InChIKey: ZFIWNFIVNIZXRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.569842
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.9050379
• LogD (pH = 7.4): -0.22891155
• Log P: 0.20963109
• Molar Refractivity: 121.0824 cm^3
• Polarizability: 37.323925 Å^3
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.26
• LOG S: -2.8
• Polar Surface Area: 76.77 Å^2
• Rotatable Bonds: 7