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

• ChemBase ID: 331292
• Molecular Formular: C18H21N3O3
• Molecular Mass: 327.37764
• Monoisotopic Mass: 327.15829155
• SMILES: c1(C(=O)N2[C@@H]3C[C@@H](C2)CC3)n[nH]c(c1)COc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)OCc1[nH]nc(c1)C(=O)N1C[C@@H]2C[C@@H]1CC2
• InChI: InChI=1S/C18H21N3O3/c1-23-15-3-2-4-16(9-15)24-11-13-8-17(20-19-13)18(22)21-10-12-5-6-14(21)7-12/h2-4,8-9,12,14H,5-7,10-11H2,1H3,(H,19,20)/t12-,14-/m0/s1
• InChIKey: QFYJNRYFCBJAFI-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4S)-2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• IUPAC Traditional name: (1S,4S)-2-[5-(3-methoxyphenoxymethyl)-1H-pyrazole-3-carbonyl]-2-azabicyclo[2.2.1]heptane
• Synonyms: (1S*,4S*)-2-({5-[(3-methoxyphenoxy)methyl]-1H-pyrazol-3-yl}carbonyl)-2-azabicyclo[2.2.1]heptane

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.079468
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.091965
• LogD (pH = 7.4): 2.091092
• Log P: 2.0919774
• Molar Refractivity: 90.2139 cm^3
• Polarizability: 34.21674 Å^3
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.07
• LOG S: -3.35
• Polar Surface Area: 67.45 Å^2
• Rotatable Bonds: 4