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

• ChemBase ID: 357234
• Molecular Formular: C18H27N7O
• Molecular Mass: 357.45328
• Monoisotopic Mass: 357.22770852
• SMILES: c12n(nc(c1)CNC(=O)CCn1cnnc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(CCn1cnnc1)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C18H27N7O/c26-18(6-7-23-13-20-21-14-23)19-11-15-10-17-12-24(8-9-25(17)22-15)16-4-2-1-3-5-16/h10,13-14,16H,1-9,11-12H2,(H,19,26)
• InChIKey: UPMIPUQPWUPYAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.022588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2213333
• LogD (pH = 7.4): -0.51208884
• Log P: -0.027321761
• Molar Refractivity: 112.0878 cm^3
• Polarizability: 37.817913 Å^3
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.45
• LOG S: -2.73
• Polar Surface Area: 80.87 Å^2
• Rotatable Bonds: 6