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

• ChemBase ID: 529860
• Molecular Formular: C19H23N5
• Molecular Mass: 321.41942
• Monoisotopic Mass: 321.19534576
• SMILES: c1(c(nn(c1)CC=C)C)CNC(Cn1cncc1)c1ccccc1
• Canonical SMILES: C=CCn1nc(c(c1)CNC(c1ccccc1)Cn1cncc1)C
• InChI: InChI=1S/C19H23N5/c1-3-10-24-13-18(16(2)22-24)12-21-19(14-23-11-9-20-15-23)17-7-5-4-6-8-17/h3-9,11,13,15,19,21H,1,10,12,14H2,2H3
• InChIKey: JLWLJQVJZXTMAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3745338
• LogD (pH = 7.4): 1.648109
• Log P: 2.5132418
• Molar Refractivity: 108.1869 cm^3
• Polarizability: 37.16368 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: 1.58
• LOG S: -1.89
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 8