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

• ChemBase ID: 534418
• Molecular Formular: C16H25N5
• Molecular Mass: 287.4032
• Monoisotopic Mass: 287.21099583
• SMILES: c1(c(nn(c1)CC=C)C)CNC(c1n(ccn1)C)CCC
• Canonical SMILES: CCCC(c1nccn1C)NCc1cn(nc1C)CC=C
• InChI: InChI=1S/C16H25N5/c1-5-7-15(16-17-8-10-20(16)4)18-11-14-12-21(9-6-2)19-13(14)3/h6,8,10,12,15,18H,2,5,7,9,11H2,1,3-4H3
• InChIKey: BQFRSQXNCRTOSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-methyl-1-(prop-2-en-1-yl)-1H-pyrazol-4-yl]methyl}[1-(1-methyl-1H-imidazol-2-yl)butyl]amine
• IUPAC Traditional name: {[3-methyl-1-(prop-2-en-1-yl)pyrazol-4-yl]methyl}[1-(1-methylimidazol-2-yl)butyl]amine
• Synonyms: N-[(1-allyl-3-methyl-1H-pyrazol-4-yl)methyl]-1-(1-methyl-1H-imidazol-2-yl)butan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6012235
• LogD (pH = 7.4): 2.0301428
• Log P: 2.2607756
• Molar Refractivity: 97.3736 cm^3
• Polarizability: 33.081768 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: 0.99
• LOG S: -1.13
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8