N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 324030
• Molecular Formular: C19H25N7O
• Molecular Mass: 367.4481
• Monoisotopic Mass: 367.21205846
• SMILES: c1(nn2c(c1)CNCC2)C(=O)NC12CC3(n4ncnc4)CC(C2)CC(C3)C1
• Canonical SMILES: O=C(c1nn2c(c1)CNCC2)NC12CC3CC(C1)CC(C2)(C3)n1cncn1
• InChI: InChI=1S/C19H25N7O/c27-17(16-4-15-9-20-1-2-25(15)24-16)23-18-5-13-3-14(6-18)8-19(7-13,10-18)26-12-21-11-22-26/h4,11-14,20H,1-3,5-10H2,(H,23,27)
• InChIKey: SCUCQTQACFXTNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,4-triazol-1-yl)adamantan-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-[3-(1,2,4-triazol-1-yl)adamantan-1-yl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-[3-(1H-1,2,4-triazol-1-yl)-1-adamantyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.277916
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6046473
• LogD (pH = 7.4): -0.112871215
• Log P: 0.104666054
• Molar Refractivity: 122.8505 cm^3
• Polarizability: 38.00596 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.47
• LOG S: -2.28
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 3