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

• ChemBase ID: 773213
• Molecular Formular: C23H23N5O
• Molecular Mass: 385.46162
• Monoisotopic Mass: 385.19026038
• SMILES: c1(nonc1C)C1N(Cc2c(n[nH]c2)c2ccc(cc2)c2ccccc2)CCC1
• Canonical SMILES: Cc1nonc1C1CCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C23H23N5O/c1-16-22(27-29-26-16)21-8-5-13-28(21)15-20-14-24-25-23(20)19-11-9-18(10-12-19)17-6-3-2-4-7-17/h2-4,6-7,9-12,14,21H,5,8,13,15H2,1H3,(H,24,25)
• InChIKey: USZJGQIGUVISAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.47324
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2093694
• LogD (pH = 7.4): 3.7726493
• Log P: 4.0430417
• Molar Refractivity: 114.5273 cm^3
• Polarizability: 45.55763 Å^3
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.39
• LOG S: -4.05
• Polar Surface Area: 70.84 Å^2
• Rotatable Bonds: 5