5-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 416725
• Molecular Formular: C19H20ClFN4O2
• Molecular Mass: 390.8391032
• Monoisotopic Mass: 390.1258818
• SMILES: c1(nn2c(c1)CN(C(=O)C)CC2)C(=O)N(Cc1c(F)cccc1Cl)C1CC1
• Canonical SMILES: O=C(N(C1CC1)Cc1c(F)cccc1Cl)c1cc2n(n1)CCN(C2)C(=O)C
• InChI: InChI=1S/C19H20ClFN4O2/c1-12(26)23-7-8-25-14(10-23)9-18(22-25)19(27)24(13-5-6-13)11-15-16(20)3-2-4-17(15)21/h2-4,9,13H,5-8,10-11H2,1H3
• InChIKey: XGEGWFFXEOGBPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: 5-acetyl-N-[(2-chloro-6-fluorophenyl)methyl]-N-cyclopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: 5-acetyl-N-(2-chloro-6-fluorobenzyl)-N-cyclopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9384993
• LogD (pH = 7.4): 1.9385002
• Log P: 1.9385002
• Molar Refractivity: 111.0286 cm^3
• Polarizability: 37.543476 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.44 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3
• H Donor: 0
• Log P: 1.28
• LOG S: -3.14