N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1H-1,2,4-triazol-1-yl)benzamide

• ChemBase ID: 665023
• Molecular Formular: C16H17N7O
• Molecular Mass: 323.35248
• Monoisotopic Mass: 323.1494582
• SMILES: n12nc(cc1CNCC2)CNC(=O)c1c(n2ncnc2)cccc1
• Canonical SMILES: O=C(c1ccccc1n1cncn1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C16H17N7O/c24-16(14-3-1-2-4-15(14)23-11-18-10-20-23)19-8-12-7-13-9-17-5-6-22(13)21-12/h1-4,7,10-11,17H,5-6,8-9H2,(H,19,24)
• InChIKey: OHROPZGIJUAWGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1H-1,2,4-triazol-1-yl)benzamide
• IUPAC Traditional name: N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-2-(1,2,4-triazol-1-yl)benzamide
• Synonyms: N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-2-(1H-1,2,4-triazol-1-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.827719
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1075299
• LogD (pH = 7.4): -0.43911108
• Log P: -0.012508884
• Molar Refractivity: 101.7192 cm^3
• Polarizability: 33.84937 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.85
• LOG S: -2.14
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 4