5-[4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]pentan-1-amine

• ChemBase ID: 406461
• Molecular Formular: C23H25N5
• Molecular Mass: 371.4781
• Monoisotopic Mass: 371.21099583
• SMILES: c1(c2c(ncn2CCCCCN)c2ccccc2)c(n[nH]c1)c1ccccc1
• Canonical SMILES: NCCCCCn1cnc(c1c1c[nH]nc1c1ccccc1)c1ccccc1
• InChI: InChI=1S/C23H25N5/c24-14-8-3-9-15-28-17-25-22(19-12-6-2-7-13-19)23(28)20-16-26-27-21(20)18-10-4-1-5-11-18/h1-2,4-7,10-13,16-17H,3,8-9,14-15,24H2,(H,26,27)
• InChIKey: MEJRUQGWDSYJHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]pentan-1-amine
• IUPAC Traditional name: 5-[4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)imidazol-1-yl]pentan-1-amine
• Synonyms: 5-[4-phenyl-5-(3-phenyl-1H-pyrazol-4-yl)-1H-imidazol-1-yl]pentan-1-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Donor: 2
• Log P: 3.58
• LOG S: -3.96
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 8
• H Acceptors: 3

JChem

• LogD (pH = 5.5): 1.0985816
• LogD (pH = 7.4): 1.6349659
• Log P: 4.240921
• Molar Refractivity: 114.1998 cm^3
• Polarizability: 47.706997 Å^3
• Polar Surface Area: 72.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 14.552024
• H Acceptors: 3
• H Donor: 2