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

• ChemBase ID: 653947
• Molecular Formular: C22H28N6O
• Molecular Mass: 392.49732
• Monoisotopic Mass: 392.23245955
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: Cc1ccc2c(c1)c(n[nH]2)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C22H28N6O/c1-15-7-8-20-19(11-15)21(25-24-20)22(29)23-13-16-12-18-14-27(9-10-28(18)26-16)17-5-3-2-4-6-17/h7-8,11-12,17H,2-6,9-10,13-14H2,1H3,(H,23,29)(H,24,25)
• InChIKey: HVTTUPGKTUGUGL-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-methyl-1H-indazole-3-carboxamide
• IUPAC Traditional name: N-({5-cyclohexyl-4H,6H,7H-pyrazolo[1,5-a]pyrazin-2-yl}methyl)-5-methyl-1H-indazole-3-carboxamide
• Synonyms: N-[(5-cyclohexyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-yl)methyl]-5-methyl-1H-indazole-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.412853
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7991147
• LogD (pH = 7.4): 2.506531
• Log P: 2.8383203
• Molar Refractivity: 125.1766 cm^3
• Polarizability: 44.04942 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: 2.39
• LOG S: -4.1
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 4