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

• ChemBase ID: 340577
• Molecular Formular: C21H25N5O
• Molecular Mass: 363.4561
• Monoisotopic Mass: 363.20591045
• SMILES: n1(C(C(=O)N2Cc3n(nc(c3)Cc3ccccc3)CC2)C)nc(cc1C)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H25N5O/c1-15-11-16(2)26(22-15)17(3)21(27)24-9-10-25-20(14-24)13-19(23-25)12-18-7-5-4-6-8-18/h4-8,11,13,17H,9-10,12,14H2,1-3H3
• InChIKey: DOIXDHYTHBZUGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2830765
• LogD (pH = 7.4): 2.2856805
• Log P: 2.2857137
• Molar Refractivity: 127.6346 cm^3
• Polarizability: 39.940544 Å^3
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.66
• LOG S: -4.12
• Polar Surface Area: 55.95 Å^2
• Rotatable Bonds: 4