(1S,4S)-2-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane

• ChemBase ID: 649641
• Molecular Formular: C16H18N4O2
• Molecular Mass: 298.33972
• Monoisotopic Mass: 298.14297584
• SMILES: c1(C(=O)N2[C@H]3C[C@H](NC3)C2)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]2C[C@H]1CN2
• InChI: InChI=1S/C16H18N4O2/c1-22-13-4-2-10(3-5-13)14-7-15(19-18-14)16(21)20-9-11-6-12(20)8-17-11/h2-5,7,11-12,17H,6,8-9H2,1H3,(H,18,19)/t11-,12-/m0/s1
• InChIKey: BWHSAWUTTSCRGY-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-2,5-diazabicyclo[2.2.1]heptane
• Synonyms: (1S,4S)-2-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-2,5-diazabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.226343
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.3485854
• LogD (pH = 7.4): -1.3708892
• Log P: 0.0509903
• Molar Refractivity: 82.7143 cm^3
• Polarizability: 32.71394 Å^3
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.67
• LOG S: -2.11
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3