(1S,4S)-2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

• ChemBase ID: 351321
• Molecular Formular: C21H23N3O
• Molecular Mass: 333.42682
• Monoisotopic Mass: 333.18411237
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1[C@@H]2C[C@@H](C1)CC2
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C21H23N3O/c1-25-20-7-5-15-9-17(4-3-16(15)10-20)21-18(11-22-23-21)13-24-12-14-2-6-19(24)8-14/h3-5,7,9-11,14,19H,2,6,8,12-13H2,1H3,(H,22,23)/t14-,19-/m0/s1
• InChIKey: WUIXRGKKXYDCBL-LIRRHRJNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.459957
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5090217
• LogD (pH = 7.4): 1.8202984
• Log P: 3.8852808
• Molar Refractivity: 100.5179 cm^3
• Polarizability: 41.179016 Å^3
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.91
• LOG S: -3.97
• Polar Surface Area: 41.15 Å^2
• Rotatable Bonds: 3