[(2-butyl-1H-imidazol-4-yl)methyl](methyl)[(3-phenyl-1H-pyrazol-5-yl)methyl]amine

• ChemBase ID: 649698
• Molecular Formular: C19H25N5
• Molecular Mass: 323.4353
• Monoisotopic Mass: 323.21099583
• SMILES: n1c(cc([nH]1)CN(Cc1nc([nH]c1)CCCC)C)c1ccccc1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN(Cc1[nH]nc(c1)c1ccccc1)C
• InChI: InChI=1S/C19H25N5/c1-3-4-10-19-20-12-17(21-19)14-24(2)13-16-11-18(23-22-16)15-8-6-5-7-9-15/h5-9,11-12H,3-4,10,13-14H2,1-2H3,(H,20,21)(H,22,23)
• InChIKey: IUUSFNOVCKRGFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-butyl-1H-imidazol-4-yl)methyl](methyl)[(3-phenyl-1H-pyrazol-5-yl)methyl]amine
• IUPAC Traditional name: [(2-butyl-1H-imidazol-4-yl)methyl](methyl)[(5-phenyl-2H-pyrazol-3-yl)methyl]amine
• Synonyms: 1-(2-butyl-1H-imidazol-4-yl)-N-methyl-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.227774
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.1613994
• LogD (pH = 7.4): 3.465467
• Log P: 3.5721164
• Molar Refractivity: 98.2446 cm^3
• Polarizability: 38.880352 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.86
• LOG S: -2.99
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 8