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

• ChemBase ID: 416448
• Molecular Formular: C18H22N4O
• Molecular Mass: 310.39348
• Monoisotopic Mass: 310.17936134
• SMILES: n12nc(cc1CNCC2)CNC(=O)C1Cc2c(CC1)cccc2
• Canonical SMILES: O=C(C1CCc2c(C1)cccc2)NCc1nn2c(c1)CNCC2
• InChI: InChI=1S/C18H22N4O/c23-18(15-6-5-13-3-1-2-4-14(13)9-15)20-11-16-10-17-12-19-7-8-22(17)21-16/h1-4,10,15,19H,5-9,11-12H2,(H,20,23)
• InChIKey: LLEUNEMWNCUCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.205148
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48932973
• LogD (pH = 7.4): 1.178998
• Log P: 1.6056081
• Molar Refractivity: 100.6493 cm^3
• Polarizability: 34.491165 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.66
• LOG S: -2.03
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3