{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[1-(thiophen-2-yl)propan-2-yl]amine

• ChemBase ID: 329688
• Molecular Formular: C22H23N3OS
• Molecular Mass: 377.50252
• Monoisotopic Mass: 377.15618337
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CNC(Cc1sccc1)C
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNC(Cc1cccs1)C
• InChI: InChI=1S/C22H23N3OS/c1-15(10-21-4-3-9-27-21)23-13-19-14-24-25-22(19)18-6-5-17-12-20(26-2)8-7-16(17)11-18/h3-9,11-12,14-15,23H,10,13H2,1-2H3,(H,24,25)
• InChIKey: OCFPHCZODLGNAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4621935
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8429366
• LogD (pH = 7.4): 2.754472
• Log P: 5.0432506
• Molar Refractivity: 111.4577 cm^3
• Polarizability: 45.239662 Å^3
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.55
• LOG S: -2.93
• Polar Surface Area: 49.94 Å^2
• Rotatable Bonds: 6