(1R,2S,6R,7S)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.2.02,6]undecane

• ChemBase ID: 538044
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: c1(C(=O)N2C[C@H]3[C@@H](C2)[C@H]2CC[C@@H]3CC2)cc(n[nH]1)C(C)C
• Canonical SMILES: CC(c1cc([nH]n1)C(=O)N1C[C@@H]2[C@H](C1)[C@@H]1CC[C@H]2CC1)C
• InChI: InChI=1S/C17H25N3O/c1-10(2)15-7-16(19-18-15)17(21)20-8-13-11-3-4-12(6-5-11)14(13)9-20/h7,10-14H,3-6,8-9H2,1-2H3,(H,18,19)/t11-,12+,13-,14+
• InChIKey: HMRHBCLGGPNXIN-KPWCQOOUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2S,6R,7S)-4-[3-(propan-2-yl)-1H-pyrazole-5-carbonyl]-4-azatricyclo[5.2.2.0^2,^6]undecane
• IUPAC Traditional name: (1R,2S,6R,7S)-4-(5-isopropyl-2H-pyrazole-3-carbonyl)-4-azatricyclo[5.2.2.0^2,^6]undecane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(3-isopropyl-1H-pyrazol-5-yl)carbonyl]-4-azatricyclo[5.2.2.0~2,6~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.722327
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.541656
• LogD (pH = 7.4): 2.5397692
• Log P: 2.5417824
• Molar Refractivity: 83.4666 cm^3
• Polarizability: 31.650633 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.08
• LOG S: -3.07
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 2