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

• ChemBase ID: 822596
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c12n(nc(c1)CNC(=O)c1cc3nn[nH]c3cc1)CCN(C2)C1CCCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C20H25N7O/c28-20(14-6-7-18-19(10-14)23-25-22-18)21-12-15-11-17-13-26(8-9-27(17)24-15)16-4-2-1-3-5-16/h6-7,10-11,16H,1-5,8-9,12-13H2,(H,21,28)(H,22,23,25)
• InChIKey: AOELJISHGHRCSE-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-1,2,3-benzotriazole-5-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-1H-1,2,3-benzotriazole-5-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-1H-1,2,3-benzotriazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.33337
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09474433
• LogD (pH = 7.4): 1.554781
• Log P: 1.7186617
• Molar Refractivity: 118.4924 cm^3
• Polarizability: 41.404247 Å^3
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.09
• LOG S: -3.75
• Polar Surface Area: 91.73 Å^2
• Rotatable Bonds: 4