{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}[3-(pyridin-3-yloxy)propyl]amine

• ChemBase ID: 413472
• Molecular Formular: C23H24N4O2
• Molecular Mass: 388.46226
• Monoisotopic Mass: 388.18992603
• SMILES: c1(c(c[nH]n1)CNCCCOc1cnccc1)c1cc2c(cc(cc2)OC)cc1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CNCCCOc1cccnc1
• InChI: InChI=1S/C23H24N4O2/c1-28-21-8-7-17-12-19(6-5-18(17)13-21)23-20(15-26-27-23)14-24-10-3-11-29-22-4-2-9-25-16-22/h2,4-9,12-13,15-16,24H,3,10-11,14H2,1H3,(H,26,27)
• InChIKey: RMUZEPLHBVXNSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.462281
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.03667124
• LogD (pH = 7.4): 1.2162946
• Log P: 3.1869967
• Molar Refractivity: 113.9317 cm^3
• Polarizability: 46.446644 Å^3
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.86
• LOG S: -3.72
• Polar Surface Area: 72.06 Å^2
• Rotatable Bonds: 8