3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-(2-methoxyethyl)pyrrolidine

• ChemBase ID: 394277
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: c12n(nc(c1)Cc1ccccc1)CCN(C(=O)C1CN(CC1)CCOC)C2
• Canonical SMILES: COCCN1CCC(C1)C(=O)N1CCn2c(C1)cc(n2)Cc1ccccc1
• InChI: InChI=1S/C21H28N4O2/c1-27-12-11-23-8-7-18(15-23)21(26)24-9-10-25-20(16-24)14-19(22-25)13-17-5-3-2-4-6-17/h2-6,14,18H,7-13,15-16H2,1H3
• InChIKey: CVWWWBXRTMRLEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-benzyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-(2-methoxyethyl)pyrrolidine
• IUPAC Traditional name: 3-{2-benzyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-5-carbonyl}-1-(2-methoxyethyl)pyrrolidine
• Synonyms: 2-benzyl-5-{[1-(2-methoxyethyl)pyrrolidin-3-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.8173298
• LogD (pH = 7.4): -0.27742916
• Log P: 1.4345722
• Molar Refractivity: 117.012 cm^3
• Polarizability: 40.71328 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.2
• LOG S: -2.91
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6