(1R,2R,6S,7S)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.1.02,6]decane

• ChemBase ID: 618574
• Molecular Formular: C18H20N4O
• Molecular Mass: 308.3776
• Monoisotopic Mass: 308.16371128
• SMILES: c1(C(=O)N2C[C@@H]3[C@H](C2)[C@H]2C[C@@H]3CC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C18H20N4O/c23-18(17-8-16(20-21-17)11-3-5-19-6-4-11)22-9-14-12-1-2-13(7-12)15(14)10-22/h3-6,8,12-15H,1-2,7,9-10H2,(H,20,21)/t12-,13+,14-,15+
• InChIKey: GVHFSJCKZLPHSI-NMWPEEMBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[3-(pyridin-4-yl)-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-[5-(pyridin-4-yl)-2H-pyrazole-3-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-{[3-(4-pyridinyl)-1H-pyrazol-5-yl]carbonyl}-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.309639
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5287566
• LogD (pH = 7.4): 1.5324272
• Log P: 1.5377247
• Molar Refractivity: 87.68 cm^3
• Polarizability: 34.41641 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.7
• LOG S: -2.05
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 2