1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase ID: 862596
• Molecular Formular: C22H27N5O
• Molecular Mass: 377.48268
• Monoisotopic Mass: 377.22156051
• SMILES: n1n(c(c(c1C)CCC(=O)N1Cc2n(nc(c2)Cc2ccccc2)CC1)C)C
• Canonical SMILES: O=C(N1CCn2c(C1)cc(n2)Cc1ccccc1)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C22H27N5O/c1-16-21(17(2)25(3)23-16)9-10-22(28)26-11-12-27-20(15-26)14-19(24-27)13-18-7-5-4-6-8-18/h4-8,14H,9-13,15H2,1-3H3
• InChIKey: AGIMTRNQAZWRGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC Traditional name: 1-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-5-yl}-3-(trimethylpyrazol-4-yl)propan-1-one
• Synonyms: 2-benzyl-5-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3184805
• LogD (pH = 7.4): 2.3212478
• Log P: 2.321283
• Molar Refractivity: 132.9647 cm^3
• Polarizability: 41.700592 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.34
• LOG S: -3.95
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 5