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

• ChemBase ID: 828096
• Molecular Formular: C21H26N6O
• Molecular Mass: 378.47074
• Monoisotopic Mass: 378.21680948
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nc[nH]c3cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H26N6O/c28-21(15-6-7-19-20(10-15)24-14-23-19)22-12-16-11-18-13-26(8-9-27(18)25-16)17-4-2-1-3-5-17/h6-7,10-11,14,17H,1-5,8-9,12-13H2,(H,22,28)(H,23,24)
• InChIKey: GKVYHPALWFGDLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.756477
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23434229
• LogD (pH = 7.4): 1.5705736
• Log P: 2.056769
• Molar Refractivity: 119.4028 cm^3
• Polarizability: 42.279266 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.7
• LOG S: -3.41
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4