N-[2-(4-chlorophenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 602307
• Molecular Formular: C18H23ClN4O
• Molecular Mass: 346.85442
• Monoisotopic Mass: 346.15603906
• SMILES: c1(nn2c(c1)CN(CC2)C(C)C)C(=O)NCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCNC(=O)c1nn2c(c1)CN(CC2)C(C)C
• InChI: InChI=1S/C18H23ClN4O/c1-13(2)22-9-10-23-16(12-22)11-17(21-23)18(24)20-8-7-14-3-5-15(19)6-4-14/h3-6,11,13H,7-10,12H2,1-2H3,(H,20,24)
• InChIKey: VQNQXWMHASPDGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-chlorophenyl)ethyl]-5-(propan-2-yl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[2-(4-chlorophenyl)ethyl]-5-isopropyl-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[2-(4-chlorophenyl)ethyl]-5-isopropyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.058839
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.042832
• LogD (pH = 7.4): 2.9053419
• Log P: 2.9417074
• Molar Refractivity: 108.3555 cm^3
• Polarizability: 36.8866 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.02
• LOG S: -4.31
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5