3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)adamantan-1-ol

• ChemBase ID: 552382
• Molecular Formular: C20H24FN3O
• Molecular Mass: 341.4224632
• Monoisotopic Mass: 341.19034062
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)F)CNC12CC3(CC(C1)CC(C2)C3)O
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]cc1CNC12CC3CC(C1)CC(C2)(C3)O
• InChI: InChI=1S/C20H24FN3O/c21-17-3-1-15(2-4-17)18-16(11-23-24-18)10-22-19-6-13-5-14(7-19)9-20(25,8-13)12-19/h1-4,11,13-14,22,25H,5-10,12H2,(H,23,24)
• InChIKey: IXYKGLKZFRJIIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)adamantan-1-ol
• IUPAC Traditional name: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)adamantan-1-ol
• Synonyms: 3-({[3-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}amino)adamantan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.29169
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.4855681
• LogD (pH = 7.4): 0.4241496
• Log P: 2.7149615
• Molar Refractivity: 95.2293 cm^3
• Polarizability: 37.9437 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.83
• LOG S: -3.1
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 4