3-cyclohexyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1H-pyrazole-4-carboxamide

• ChemBase ID: 527000
• Molecular Formular: C17H24N6O
• Molecular Mass: 328.41206
• Monoisotopic Mass: 328.20115942
• SMILES: c1(c(n[nH]c1)C1CCCCC1)C(=O)NCc1nn2c(c1)CNCC2
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C17H24N6O/c24-17(15-11-20-21-16(15)12-4-2-1-3-5-12)19-9-13-8-14-10-18-6-7-23(14)22-13/h8,11-12,18H,1-7,9-10H2,(H,19,24)(H,20,21)
• InChIKey: MZHUHKAFHHKHAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.305048
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.9577871
• LogD (pH = 7.4): 0.7104146
• Log P: 1.1372486
• Molar Refractivity: 103.6645 cm^3
• Polarizability: 34.713013 Å^3
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.08
• LOG S: -2.52
• Polar Surface Area: 87.63 Å^2
• Rotatable Bonds: 4