N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide

• ChemBase ID: 719399
• Molecular Formular: C19H26N4O3
• Molecular Mass: 358.43474
• Monoisotopic Mass: 358.20049071
• SMILES: c12n(nc(c1)CNC(=O)c1oc(cc1)CO)CCN(C2)C1CCCCC1
• Canonical SMILES: OCc1ccc(o1)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C19H26N4O3/c24-13-17-6-7-18(26-17)19(25)20-11-14-10-16-12-22(8-9-23(16)21-14)15-4-2-1-3-5-15/h6-7,10,15,24H,1-5,8-9,11-13H2,(H,20,25)
• InChIKey: KZQGUOVKNQLJMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({5-cyclohexyl-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-(hydroxymethyl)furan-2-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-(hydroxymethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.362412
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2103242
• LogD (pH = 7.4): 0.4986471
• Log P: 0.98340875
• Molar Refractivity: 109.5766 cm^3
• Polarizability: 37.323383 Å^3
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.6
• LOG S: -2.33
• Polar Surface Area: 83.53 Å^2
• Rotatable Bonds: 5