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

• ChemBase ID: 519907
• Molecular Formular: C17H19ClN4O
• Molecular Mass: 330.81196
• Monoisotopic Mass: 330.12473893
• SMILES: c1(nn2c(c1)CNCC2)C(=O)N1CC(c2c(Cl)cccc2)CC1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)N1CCC(C1)c1ccccc1Cl
• InChI: InChI=1S/C17H19ClN4O/c18-15-4-2-1-3-14(15)12-5-7-21(11-12)17(23)16-9-13-10-19-6-8-22(13)20-16/h1-4,9,12,19H,5-8,10-11H2
• InChIKey: GTRCOEYYBDISLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19185229
• LogD (pH = 7.4): 1.6830899
• Log P: 1.9003925
• Molar Refractivity: 101.5301 cm^3
• Polarizability: 34.329338 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.46
• LOG S: -2.86
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 2