{[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine

• ChemBase ID: 559265
• Molecular Formular: C20H27N5
• Molecular Mass: 337.46188
• Monoisotopic Mass: 337.22664589
• SMILES: n1(nc(cc1C)C)c1cc(CN(CCCc2n(ccn2)C)C)ccc1
• Canonical SMILES: CN(Cc1cccc(c1)n1nc(cc1C)C)CCCc1nccn1C
• InChI: InChI=1S/C20H27N5/c1-16-13-17(2)25(22-16)19-8-5-7-18(14-19)15-23(3)11-6-9-20-21-10-12-24(20)4/h5,7-8,10,12-14H,6,9,11,15H2,1-4H3
• InChIKey: ZCQRAIYEZATYNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,5-dimethyl-1H-pyrazol-1-yl)phenyl]methyl}(methyl)[3-(1-methyl-1H-imidazol-2-yl)propyl]amine
• IUPAC Traditional name: {[3-(3,5-dimethylpyrazol-1-yl)phenyl]methyl}(methyl)[3-(1-methylimidazol-2-yl)propyl]amine
• Synonyms: N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)benzyl]-N-methyl-3-(1-methyl-1H-imidazol-2-yl)propan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.5357909
• LogD (pH = 7.4): 0.3586744
• Log P: 2.7599123
• Molar Refractivity: 103.9491 cm^3
• Polarizability: 39.78045 Å^3
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.97
• LOG S: -3.19
• Polar Surface Area: 38.88 Å^2
• Rotatable Bonds: 7