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

• ChemBase ID: 601727
• Molecular Formular: C16H23N3O
• Molecular Mass: 273.37332
• Monoisotopic Mass: 273.18411237
• SMILES: N1(C(=O)c2cn(nc2)C(C)C)C[C@H]2[C@@H](C1)[C@@H]1C[C@H]2CC1
• Canonical SMILES: O=C(c1cnn(c1)C(C)C)N1C[C@@H]2[C@H](C1)[C@H]1C[C@@H]2CC1
• InChI: InChI=1S/C16H23N3O/c1-10(2)19-7-13(6-17-19)16(20)18-8-14-11-3-4-12(5-11)15(14)9-18/h6-7,10-12,14-15H,3-5,8-9H2,1-2H3/t11-,12+,14-,15+
• InChIKey: HDQVFLJXRSZHKJ-CUFDPUGPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,6S,7S)-4-[1-(propan-2-yl)-1H-pyrazole-4-carbonyl]-4-azatricyclo[5.2.1.0^2,^6]decane
• IUPAC Traditional name: (1R,2R,6S,7S)-4-(1-isopropylpyrazole-4-carbonyl)-4-azatricyclo[5.2.1.0^2,^6]decane
• Synonyms: (1R*,2R*,6S*,7S*)-4-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-4-azatricyclo[5.2.1.0~2,6~]decane

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6993674
• LogD (pH = 7.4): 1.6993793
• Log P: 1.6993794
• Molar Refractivity: 89.5786 cm^3
• Polarizability: 29.809462 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 1.52
• LOG S: -2.49
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 2