4-(1H-pyrazol-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.13,8]undecan-4-yl]butan-1-one

• ChemBase ID: 412185
• Molecular Formular: C17H25N3O
• Molecular Mass: 287.3999
• Monoisotopic Mass: 287.19976244
• SMILES: N1([C@H]2C[C@H]3C[C@@H](C2)C[C@H](C1)C3)C(=O)CCCc1c[nH]nc1
• Canonical SMILES: O=C(N1C[C@@H]2C[C@H]3C[C@H]1C[C@@H](C2)C3)CCCc1c[nH]nc1
• InChI: InChI=1S/C17H25N3O/c21-17(3-1-2-12-9-18-19-10-12)20-11-15-5-13-4-14(6-15)8-16(20)7-13/h9-10,13-16H,1-8,11H2,(H,18,19)/t13-,14+,15+,16-
• InChIKey: WEUFEXOAUUMABX-SYMSYNOKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• IUPAC Traditional name: 4-(1H-pyrazol-4-yl)-1-[(1R,3s,6r,8S)-4-azatricyclo[4.3.1.1^3,^8]undecan-4-yl]butan-1-one
• Synonyms: (1R*,3s,6r,8S*)-4-[4-(1H-pyrazol-4-yl)butanoyl]-4-azatricyclo[4.3.1.1~3,8~]undecane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.3182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2456028
• LogD (pH = 7.4): 2.245746
• Log P: 2.2457478
• Molar Refractivity: 82.9198 cm^3
• Polarizability: 31.937958 Å^3
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.85
• LOG S: -3.73
• Polar Surface Area: 48.99 Å^2
• Rotatable Bonds: 4