(furan-3-ylmethyl)(methyl){[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

• ChemBase ID: 469354
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: c12n(nc(c1)CN(Cc1cocc1)C)CCN(C(=O)c1ncn[nH]1)C2
• Canonical SMILES: CN(Cc1nn2c(c1)CN(CC2)C(=O)c1ncn[nH]1)Cc1cocc1
• InChI: InChI=1S/C16H19N7O2/c1-21(7-12-2-5-25-10-12)8-13-6-14-9-22(3-4-23(14)20-13)16(24)15-17-11-18-19-15/h2,5-6,10-11H,3-4,7-9H2,1H3,(H,17,18,19)
• InChIKey: OGWTUACXPHRQGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (furan-3-ylmethyl)(methyl){[5-(1H-1,2,4-triazole-5-carbonyl)-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• IUPAC Traditional name: (furan-3-ylmethyl)(methyl){[5-(2H-1,2,4-triazole-3-carbonyl)-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl]methyl}amine
• Synonyms: (3-furylmethyl)methyl{[5-(1H-1,2,4-triazol-5-ylcarbonyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl]methyl}amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 6.594908
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9701265
• LogD (pH = 7.4): -1.0932704
• Log P: -0.70340544
• Molar Refractivity: 103.8395 cm^3
• Polarizability: 33.874825 Å^3
• Polar Surface Area: 96.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -1.24
• LOG S: -1.94
• Polar Surface Area: 96.08 Å^2
• Rotatable Bonds: 5