N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide

• ChemBase ID: 671340
• Molecular Formular: C14H21N7OS
• Molecular Mass: 335.42784
• Monoisotopic Mass: 335.15282933
• SMILES: n12nc(cc1CNCC2)CCC(=O)NCCSc1n(cnn1)C
• Canonical SMILES: O=C(CCc1nn2c(c1)CNCC2)NCCSc1nncn1C
• InChI: InChI=1S/C14H21N7OS/c1-20-10-17-18-14(20)23-7-5-16-13(22)3-2-11-8-12-9-15-4-6-21(12)19-11/h8,10,15H,2-7,9H2,1H3,(H,16,22)
• InChIKey: AINMLAWBPZMLLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• IUPAC Traditional name: N-{2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}-3-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}propanamide
• Synonyms: N-{2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethyl}-3-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.159211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0323138
• LogD (pH = 7.4): -1.3583606
• Log P: -0.91984576
• Molar Refractivity: 102.9137 cm^3
• Polarizability: 34.198383 Å^3
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -1.32
• LOG S: -1.83
• Polar Surface Area: 89.66 Å^2
• Rotatable Bonds: 7