(1R,5S)-3-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane

• ChemBase ID: 674158
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: c1(C(=O)N2C[C@@H]3N[C@H](C2)CC3)cc(n[nH]1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1n[nH]c(c1)C(=O)N1C[C@@H]2CC[C@H](C1)N2
• InChI: InChI=1S/C17H20N4O2/c1-23-14-6-2-11(3-7-14)15-8-16(20-19-15)17(22)21-9-12-4-5-13(10-21)18-12/h2-3,6-8,12-13,18H,4-5,9-10H2,1H3,(H,19,20)/t12-,13+
• InChIKey: KZERCXAFNIIJPT-BETUJISGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,5S)-3-[3-(4-methoxyphenyl)-1H-pyrazole-5-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• IUPAC Traditional name: (1R,5S)-3-[5-(4-methoxyphenyl)-2H-pyrazole-3-carbonyl]-3,8-diazabicyclo[3.2.1]octane
• Synonyms: (1R*,5S*)-3-{[3-(4-methoxyphenyl)-1H-pyrazol-5-yl]carbonyl}-3,8-diazabicyclo[3.2.1]octane

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.27866
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8451464
• LogD (pH = 7.4): -0.9837012
• Log P: 0.5219763
• Molar Refractivity: 87.3589 cm^3
• Polarizability: 34.55605 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: -0.1
• LOG S: -2.7
• Polar Surface Area: 70.25 Å^2
• Rotatable Bonds: 3