3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole

• ChemBase ID: 597310
• Molecular Formular: C22H23N5O2
• Molecular Mass: 389.45032
• Monoisotopic Mass: 389.185175
• SMILES: c1(nonc1C)C1N(Cc2c(n[nH]c2)c2cc3c(cc(cc3)OC)cc2)CCC1
• Canonical SMILES: COc1ccc2c(c1)ccc(c2)c1n[nH]cc1CN1CCCC1c1nonc1C
• InChI: InChI=1S/C22H23N5O2/c1-14-21(26-29-25-14)20-4-3-9-27(20)13-18-12-23-24-22(18)17-6-5-16-11-19(28-2)8-7-15(16)10-17/h5-8,10-12,20H,3-4,9,13H2,1-2H3,(H,23,24)
• InChIKey: LBVFWJILNBYIOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• IUPAC Traditional name: 3-(1-{[3-(6-methoxynaphthalen-2-yl)-1H-pyrazol-4-yl]methyl}pyrrolidin-2-yl)-4-methyl-1,2,5-oxadiazole
• Synonyms: 3-(1-{[3-(6-methoxy-2-naphthyl)-1H-pyrazol-4-yl]methyl}-2-pyrrolidinyl)-4-methyl-1,2,5-oxadiazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.45984
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3081157
• LogD (pH = 7.4): 2.9136786
• Log P: 3.227622
• Molar Refractivity: 112.3045 cm^3
• Polarizability: 44.591568 Å^3
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 3.6
• LOG S: -3.37
• Polar Surface Area: 80.07 Å^2
• Rotatable Bonds: 4