[3-(1H-imidazol-1-yl)propyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine

• ChemBase ID: 331328
• Molecular Formular: C22H23N5
• Molecular Mass: 357.45152
• Monoisotopic Mass: 357.19534576
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)c1ccccc1)CNCCCn1cncc1
• Canonical SMILES: C(CCn1cncc1)NCc1c[nH]nc1c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C22H23N5/c1-2-5-18(6-3-1)19-7-9-20(10-8-19)22-21(16-25-26-22)15-23-11-4-13-27-14-12-24-17-27/h1-3,5-10,12,14,16-17,23H,4,11,13,15H2,(H,25,26)
• InChIKey: FCVLYOYDLNOEHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(1H-imidazol-1-yl)propyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• IUPAC Traditional name: [3-(imidazol-1-yl)propyl]({[3-(4-phenylphenyl)-1H-pyrazol-4-yl]methyl})amine
• Synonyms: N-{[3-(4-biphenylyl)-1H-pyrazol-4-yl]methyl}-3-(1H-imidazol-1-yl)-1-propanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.475684
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.24115713
• LogD (pH = 7.4): 1.2054415
• Log P: 3.4829664
• Molar Refractivity: 109.6997 cm^3
• Polarizability: 44.3977 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.53
• LOG S: -4.51
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 8