N-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}cyclohexanamine

• ChemBase ID: 406821
• Molecular Formular: C21H25N3O
• Molecular Mass: 335.4427
• Monoisotopic Mass: 335.19976244
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CNC1CCCCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNC1CCCCC1
• InChI: InChI=1S/C21H25N3O/c1-25-20-10-9-15-11-17(8-7-16(15)12-20)21-18(14-23-24-21)13-22-19-5-3-2-4-6-19/h7-12,14,19,22H,2-6,13H2,1H3,(H,23,24)
• InChIKey: BNFOJAJSZLFDDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}cyclohexanamine
• IUPAC Traditional name: N-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}cyclohexanamine
• Synonyms: N-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}cyclohexanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2823902
• LogD (pH = 7.4): 2.006289
• Log P: 4.4999304
• Molar Refractivity: 101.6852 cm^3
• Polarizability: 41.92506 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.53
• LOG S: -3.87
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 4