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

• ChemBase ID: 574731
• Molecular Formular: C25H24N4
• Molecular Mass: 380.48486
• Monoisotopic Mass: 380.20009679
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CN1C(c2ncccc2)CCC1
• Canonical SMILES: c1ccc(nc1)C1CCCN1Cc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C25H24N4/c1-2-7-19(8-3-1)20-11-13-21(14-12-20)25-22(17-27-28-25)18-29-16-6-10-24(29)23-9-4-5-15-26-23/h1-5,7-9,11-15,17,24H,6,10,16,18H2,(H,27,28)
• InChIKey: CIBGXFGQENQASQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.473241
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.8191464
• LogD (pH = 7.4): 4.5517497
• Log P: 5.105154
• Molar Refractivity: 117.4083 cm^3
• Polarizability: 47.931175 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.66
• LOG S: -4.88
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5