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

• ChemBase ID: 592941
• Molecular Formular: C21H32N6O
• Molecular Mass: 384.51838
• Monoisotopic Mass: 384.26375967
• SMILES: c1(n(nc(c1)C(C)C)C)C(=O)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• Canonical SMILES: O=C(c1cc(nn1C)C(C)C)NCc1nn2c(c1)CN(CC2)C1CCCCC1
• InChI: InChI=1S/C21H32N6O/c1-15(2)19-12-20(25(3)24-19)21(28)22-13-16-11-18-14-26(9-10-27(18)23-16)17-7-5-4-6-8-17/h11-12,15,17H,4-10,13-14H2,1-3H3,(H,22,28)
• InChIKey: FUXYRXDIBBSFQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2328205
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.29945514
• LogD (pH = 7.4): 2.008502
• Log P: 2.4932642
• Molar Refractivity: 133.0661 cm^3
• Polarizability: 41.986843 Å^3
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.62
• LOG S: -3.39
• Polar Surface Area: 67.98 Å^2
• Rotatable Bonds: 5