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

• ChemBase ID: 645698
• Molecular Formular: C24H24N4O
• Molecular Mass: 384.47356
• Monoisotopic Mass: 384.19501141
• SMILES: c1(c(n[nH]c1)c1cc2c(cc(cc2)OC)cc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC1c1ccccn1
• InChI: InChI=1S/C24H24N4O/c1-29-21-10-9-17-13-19(8-7-18(17)14-21)24-20(15-26-27-24)16-28-12-4-6-23(28)22-5-2-3-11-25-22/h2-3,5,7-11,13-15,23H,4,6,12,16H2,1H3,(H,26,27)
• InChIKey: FZXUFTFRARPTKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9163486
• LogD (pH = 7.4): 3.6666126
• Log P: 4.289734
• Molar Refractivity: 115.1855 cm^3
• Polarizability: 46.921402 Å^3
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.86
• LOG S: -4.07
• Polar Surface Area: 54.04 Å^2
• Rotatable Bonds: 4