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

• ChemBase ID: 373679
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: c1(c(nn(c1)CC=C)C)CNCc1n(ccn1)CC
• Canonical SMILES: C=CCn1nc(c(c1)CNCc1nccn1CC)C
• InChI: InChI=1S/C14H21N5/c1-4-7-19-11-13(12(3)17-19)9-15-10-14-16-6-8-18(14)5-2/h4,6,8,11,15H,1,5,7,9-10H2,2-3H3
• InChIKey: MNVWYXBZYLTVRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.30608723
• LogD (pH = 7.4): 0.9444403
• Log P: 1.0817282
• Molar Refractivity: 88.5033 cm^3
• Polarizability: 29.394852 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.15
• LOG S: -1.52
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 7