{[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine

• ChemBase ID: 857477
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n(cnc1)CC(C)C
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1cncn1CC(C)C)C
• InChI: InChI=1S/C16H25N5/c1-5-6-21-11-15(14(4)19-21)7-17-8-16-9-18-12-20(16)10-13(2)3/h5,9,11-13,17H,1,6-8,10H2,2-4H3
• InChIKey: LETGEDYRVJJILL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}({[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl})amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}({[3-(2-methylpropyl)imidazol-4-yl]methyl})amine
• Synonyms: 1-(1-allyl-3-methyl-1H-pyrazol-4-yl)-N-[(1-isobutyl-1H-imidazol-5-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.2898212
• LogD (pH = 7.4): 1.3431017
• Log P: 1.8160582
• Molar Refractivity: 98.0494 cm^3
• Polarizability: 33.080917 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.08
• LOG S: -1.21
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8