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

• ChemBase ID: 691259
• Molecular Formular: C21H27N5
• Molecular Mass: 349.47258
• Monoisotopic Mass: 349.22664589
• SMILES: c1(c(nn(c1)CC=C)C)CNC(CCn1c(ncc1)C)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccccc1)CCn1ccnc1C)C
• InChI: InChI=1S/C21H27N5/c1-4-12-26-16-20(17(2)24-26)15-23-21(19-8-6-5-7-9-19)10-13-25-14-11-22-18(25)3/h4-9,11,14,16,21,23H,1,10,12-13,15H2,2-3H3
• InChIKey: VMDNRXAXDOFPCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2532753
• LogD (pH = 7.4): 1.1042116
• Log P: 2.6962662
• Molar Refractivity: 117.493 cm^3
• Polarizability: 40.775 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.12
• LOG S: -2.56
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 9