N-phenyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxamide

• ChemBase ID: 776889
• Molecular Formular: C21H25N7O
• Molecular Mass: 391.4695
• Monoisotopic Mass: 391.21205846
• SMILES: c1(c2n(C3CCN(C(=O)Nc4ccccc4)CC3)ccn2)nn2c(c1)CNCC2
• Canonical SMILES: O=C(N1CCC(CC1)n1ccnc1c1nn2c(c1)CNCC2)Nc1ccccc1
• InChI: InChI=1S/C21H25N7O/c29-21(24-16-4-2-1-3-5-16)26-10-6-17(7-11-26)27-12-9-23-20(27)19-14-18-15-22-8-13-28(18)25-19/h1-5,9,12,14,17,22H,6-8,10-11,13,15H2,(H,24,29)
• InChIKey: WFPQYDIHXOOITL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-phenyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}-1H-imidazol-1-yl)piperidine-1-carboxamide
• IUPAC Traditional name: N-phenyl-4-(2-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}imidazol-1-yl)piperidine-1-carboxamide
• Synonyms: N-phenyl-4-[2-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)-1H-imidazol-1-yl]-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.424075
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9916484
• LogD (pH = 7.4): 0.8169745
• Log P: 1.385157
• Molar Refractivity: 133.5531 cm^3
• Polarizability: 42.71298 Å^3
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.43
• LOG S: -3.0
• Polar Surface Area: 80.01 Å^2
• Rotatable Bonds: 3