methyl 5-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate

• ChemBase ID: 427042
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: [C@]12(C([C@@]([C@H](C1)O)(CC2)C)(C)C)C(=O)N1Cc2n(nc(c2)C(=O)OC)CC1
• Canonical SMILES: COC(=O)c1nn2c(c1)CN(CC2)C(=O)[C@]12CC[C@@](C2(C)C)([C@H](C1)O)C
• InChI: InChI=1S/C19H27N3O4/c1-17(2)18(3)5-6-19(17,10-14(18)23)16(25)21-7-8-22-12(11-21)9-13(20-22)15(24)26-4/h9,14,23H,5-8,10-11H2,1-4H3/t14-,18+,19-/m0/s1
• InChIKey: GPYVJDGPIRGIIF-KYNGSXCRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4H,5H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• IUPAC Traditional name: methyl 5-[(1R,3S,4S)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]heptane-1-carbonyl]-4H,6H,7H-pyrazolo[1,5-a]pyrazine-2-carboxylate
• Synonyms: methyl 5-{[(1R*,3S*,4S*)-3-hydroxy-4,7,7-trimethylbicyclo[2.2.1]hept-1-yl]carbonyl}-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazine-2-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.655778
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2117356
• LogD (pH = 7.4): 1.2117436
• Log P: 1.2117437
• Molar Refractivity: 106.2 cm^3
• Polarizability: 37.049725 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.57
• LOG S: -3.17
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 3