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

• ChemBase ID: 590031
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c(c[nH]n1)CNCC1(O)CCCCC1)c1c2c(ccc1)cccc2
• Canonical SMILES: OC1(CNCc2c[nH]nc2c2cccc3c2cccc3)CCCCC1
• InChI: InChI=1S/C21H25N3O/c25-21(11-4-1-5-12-21)15-22-13-17-14-23-24-20(17)19-10-6-8-16-7-2-3-9-18(16)19/h2-3,6-10,14,22,25H,1,4-5,11-13,15H2,(H,23,24)
• InChIKey: BQOHWCHIOCAGSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclohexan-1-ol
• IUPAC Traditional name: 1-[({[3-(naphthalen-1-yl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclohexan-1-ol
• Synonyms: 1-[({[3-(1-naphthyl)-1H-pyrazol-4-yl]methyl}amino)methyl]cyclohexanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.107865
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.7289627
• LogD (pH = 7.4): 1.8763108
• Log P: 3.8912683
• Molar Refractivity: 101.4039 cm^3
• Polarizability: 41.869343 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.01
• LOG S: -3.53
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 5