N-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide

• ChemBase ID: 678959
• Molecular Formular: C21H28N4O2
• Molecular Mass: 368.47262
• Monoisotopic Mass: 368.22122616
• SMILES: [C@@]12(C(=C)C([C@H](C1)CC2)(C)C)C(=O)N1Cc2n(nc(c2)C(=O)NC2CC2)CC1
• Canonical SMILES: O=C([C@@]12CC[C@@H](C1)C(C2=C)(C)C)N1CCn2c(C1)cc(n2)C(=O)NC1CC1
• InChI: InChI=1S/C21H28N4O2/c1-13-20(2,3)14-6-7-21(13,11-14)19(27)24-8-9-25-16(12-24)10-17(23-25)18(26)22-15-4-5-15/h10,14-15H,1,4-9,11-12H2,2-3H3,(H,22,26)/t14-,21-/m0/s1
• InChIKey: HHMNUURKLFVDCU-QKKBWIMNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• IUPAC Traditional name: N-cyclopropyl-5-[(1S,4S)-3,3-dimethyl-2-methylidenebicyclo[2.2.1]heptane-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxamide
• Synonyms: N-cyclopropyl-5-{[(1S*,4S*)-3,3-dimethyl-2-methylenebicyclo[2.2.1]hept-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.166564
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8182824
• LogD (pH = 7.4): 1.8182849
• Log P: 1.818285
• Molar Refractivity: 113.6965 cm^3
• Polarizability: 39.348072 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.6
• LOG S: -3.25
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 3