{[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine

• ChemBase ID: 633214
• Molecular Formular: C17H21N5
• Molecular Mass: 295.38214
• Monoisotopic Mass: 295.1796957
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)C)C)CN(Cc1ncc[nH]1)C
• Canonical SMILES: CN(Cc1ncc[nH]1)Cc1c[nH]nc1c1ccc(c(c1)C)C
• InChI: InChI=1S/C17H21N5/c1-12-4-5-14(8-13(12)2)17-15(9-20-21-17)10-22(3)11-16-18-6-7-19-16/h4-9H,10-11H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: BUZOCZLIEPWMRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• IUPAC Traditional name: {[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]methyl}(1H-imidazol-2-ylmethyl)methylamine
• Synonyms: 1-[3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]-N-(1H-imidazol-2-ylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612911
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7761985
• LogD (pH = 7.4): 2.860184
• Log P: 2.9579146
• Molar Refractivity: 90.0291 cm^3
• Polarizability: 35.106777 Å^3
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.42
• LOG S: -2.55
• Polar Surface Area: 60.6 Å^2
• Rotatable Bonds: 5