(1S,4S)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 541740
• Molecular Formular: C18H23N3
• Molecular Mass: 281.39532
• Monoisotopic Mass: 281.18919775
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: Cc1ccc(cc1C)c1n[nH]cc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H23N3/c1-12-3-5-15(7-13(12)2)18-16(9-19-20-18)11-21-10-14-4-6-17(21)8-14/h3,5,7,9,14,17H,4,6,8,10-11H2,1-2H3,(H,19,20)/t14-,17-/m0/s1
• InChIKey: VSMZRYXIZMHZLP-YOEHRIQHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508147
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.71091396
• LogD (pH = 7.4): 2.040934
• Log P: 4.080318
• Molar Refractivity: 87.6869 cm^3
• Polarizability: 34.64283 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.77
• LOG S: -3.46
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 3